MassBank Record: FFF00120



 Brassicasterol; LC-APPI-QQ; MS2; CE:40 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00120
RECORD_TITLE: Brassicasterol; LC-APPI-QQ; MS2; CE:40 V; [M-H2O+H]+
DATE: 2016.01.19 (2011.03.01, 2011.06.20)
AUTHORS: , Atsushi Yamamoto, PFOS.jp
LICENSE: CC BY-SA
COPYRIGHT: PFOS.jp
COMMENT: Disclaimer: While authors make an effort to ensure that the content of this record is accurate, the authors make no representations or warranties in relation to the accuracy or completeness of the record. This record do not reflect any viewpoints of the affiliation and organization to which the authors belong.

CH$NAME: Brassicasterol CH$COMPOUND_CLASS: Natural Product; Sterol CH$FORMULA: C28H46O CH$EXACT_MASS: 398.35487 CH$SMILES: C(C(C=CC(C)C(C4)C(C3C4)(C)CCC(C13)C(C2)(C(CC(C2)O)=CC1)C)C)(C)C CH$IUPAC: InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19?,20?,22-,23?,24?,25?,26?,27?,28?/m0/s1 CH$LINK: CAS 474-67-9 CH$LINK: LIPIDBANK SST9065 CH$LINK: INCHIKEY OILXMJHPFNGGTO-FQRXBOAXSA-N
AC$INSTRUMENT: API2000 AC$INSTRUMENT_TYPE: LC-APPI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_TIME 0.820850 min
MS$FOCUSED_ION: BASE_PEAK 159.100006 MS$FOCUSED_ION: PRECURSOR_M/Z 381.400000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-05nb-4930000000-ec8e09620845fc5c7498 PK$NUM_PEAK: 324 PK$PEAK: m/z int. rel.int. 38.900002 3701.000000 1 39.099998 1850.500000 1 39.299999 1850.500000 1 40.599998 5551.500000 1 40.956251 29608.000000 4 41.299999 7402.000000 1 41.700001 1850.500000 1 42.299999 7402.000000 1 43.046315 175797.500000 22 43.700001 3701.000000 1 51.000000 1850.500000 1 51.900002 3701.000000 1 52.700001 5551.500000 1 52.900002 9252.500000 1 53.275000 7402.000000 1 53.500000 1850.500000 1 55.073054 618067.000000 78 57.123848 2048503.500000 257 58.299999 3701.000000 1 58.700001 3701.000000 1 61.299999 1850.500000 1 62.000000 1850.500000 1 63.299999 1850.500000 1 64.199997 1850.500000 1 64.599998 7402.000000 1 64.900002 12953.500000 2 65.099998 7402.000000 1 65.333336 16654.500000 2 67.104382 1182469.500000 149 69.073247 7677724.500000 965 71.120257 1004821.500000 126 73.000000 1850.500000 1 75.699997 1850.500000 1 76.911766 62917.000000 8 78.030000 18505.000000 2 79.017195 817921.000000 103 81.084361 5821673.000000 732 83.090438 3676943.500000 462 85.117705 564402.500000 71 86.000000 1850.500000 1 88.599998 1850.500000 1 88.900002 1850.500000 1 89.574999 7402.000000 1 90.027272 20355.500000 3 91.032204 873436.000000 110 93.092499 3206916.500000 403 95.055494 7949748.000000 999 97.105587 1656197.500000 208 98.099998 5551.500000 1 98.350002 3701.000000 1 99.099998 7402.000000 1 99.800003 1850.500000 1 100.199997 1850.500000 1 101.099998 1850.500000 1 102.000000 3701.000000 1 103.066666 22206.000000 3 103.400002 16654.500000 2 103.738096 38860.500000 5 105.051693 2842368.000000 357 107.023035 4097007.000000 515 109.077940 6358318.000000 799 111.090361 614366.000000 77 112.099998 1850.500000 1 113.000000 7402.000000 1 113.400002 3701.000000 1 115.099998 11103.000000 1 115.300003 5551.500000 1 115.800003 9252.500000 1 117.010526 210957.000000 27 119.043694 2464866.000000 310 121.095207 3088484.500000 388 123.061218 2128075.000000 267 124.099998 5551.500000 1 125.024444 166545.000000 21 125.900002 1850.500000 1 126.099998 1850.500000 1 126.750000 3701.000000 1 127.099998 1850.500000 1 127.840001 9252.500000 1 128.162500 14804.000000 2 129.140788 140638.000000 18 131.100000 1363818.500000 171 133.109930 3168056.000000 398 135.084558 4433798.000000 557 137.044031 495934.000000 62 137.899994 3701.000000 1 138.399994 1850.500000 1 138.912495 14804.000000 2 139.300003 9252.500000 1 139.600006 1850.500000 1 140.625004 7402.000000 1 140.899994 1850.500000 1 141.100006 5551.500000 1 141.374996 7402.000000 1 142.112505 14804.000000 2 143.029670 336791.000000 42 145.086427 3408621.000000 428 147.126111 6746923.000000 848 149.126212 3360508.000000 422 150.300003 9252.500000 1 151.122132 225761.000000 28 152.000000 3701.000000 1 152.199997 3701.000000 1 152.849998 3701.000000 1 153.100006 1850.500000 1 153.899994 1850.500000 1 154.399994 5551.500000 1 155.199997 9252.500000 1 155.399994 9252.500000 1 155.766668 11103.000000 1 156.208694 42561.500000 5 157.142424 732798.000000 92 159.121768 5525593.000000 694 161.108773 6454544.000000 811 162.084619 24056.500000 3 163.170623 1574775.500000 198 164.940537 68468.500000 9 166.899994 1850.500000 1 167.100006 1850.500000 1 167.849998 3701.000000 1 168.100006 1850.500000 1 168.300003 3701.000000 1 168.674999 7402.000000 1 169.100006 14804.000000 2 169.349998 25907.000000 3 169.800003 11103.000000 1 171.079167 621768.000000 78 173.155490 4415293.000000 555 174.199997 31458.500000 4 175.107460 2083663.000000 262 176.199997 12953.500000 2 176.399994 5551.500000 1 177.196375 612515.500000 77 178.240002 9252.500000 1 179.240985 112880.500000 14 180.449997 3701.000000 1 180.699997 1850.500000 1 181.100006 1850.500000 1 181.300003 1850.500000 1 182.000000 1850.500000 1 182.349998 3701.000000 1 183.190908 40711.000000 5 185.149685 1176918.000000 148 187.118545 3153252.000000 396 189.195903 1987437.000000 250 190.100006 5551.500000 1 190.300003 5551.500000 1 191.155197 284977.000000 36 192.000000 1850.500000 1 193.124998 59216.000000 7 193.800003 1850.500000 1 194.949997 3701.000000 1 195.300003 3701.000000 1 195.800003 5551.500000 1 196.299995 7402.000000 1 197.090000 74020.000000 9 197.423072 24056.500000 3 197.800003 18505.000000 2 198.038891 33309.000000 4 199.193124 1776480.000000 223 201.140931 3734309.000000 469 203.189433 1435988.000000 180 204.399994 1850.500000 1 205.314703 125834.000000 16 205.899994 1850.500000 1 206.399994 1850.500000 1 207.300000 59216.000000 7 207.699997 3701.000000 1 208.399994 1850.500000 1 208.899994 3701.000000 1 209.399994 3701.000000 1 209.899994 3701.000000 1 210.399994 3701.000000 1 211.231252 59216.000000 7 213.168766 2879378.000000 362 215.212304 3188411.500000 401 216.399994 7402.000000 1 217.282269 521841.000000 66 218.000000 1850.500000 1 219.183167 186900.500000 23 220.000000 1850.500000 1 220.899994 14804.000000 2 221.146158 48113.000000 6 221.800003 1850.500000 1 222.399994 1850.500000 1 222.899994 1850.500000 1 223.899994 1850.500000 1 225.053575 51814.000000 7 227.227168 1770928.500000 223 229.206100 1152861.500000 145 230.150002 14804.000000 2 231.245497 390455.500000 49 232.199997 3701.000000 1 232.600006 1850.500000 1 233.274604 233163.000000 29 235.199997 5551.500000 1 237.000000 5551.500000 1 237.500000 1850.500000 1 238.000000 1850.500000 1 239.263157 175797.500000 22 241.242663 2446361.000000 307 242.100006 18505.000000 2 243.316000 555150.000000 70 244.300003 1850.500000 1 245.280000 462625.000000 58 247.283869 114731.000000 14 248.100006 1850.500000 1 248.800003 3701.000000 1 249.300003 1850.500000 1 249.500000 3701.000000 1 250.699997 1850.500000 1 251.399994 3701.000000 1 251.699997 1850.500000 1 252.150002 3701.000000 1 252.500000 3701.000000 1 252.987499 29608.000000 4 253.326085 85123.000000 11 255.284177 2339032.000000 294 256.337490 29608.000000 4 257.243444 451522.000000 57 258.100006 1850.500000 1 258.324989 7402.000000 1 259.428072 210957.000000 27 260.399994 3701.000000 1 260.750000 3701.000000 1 261.000000 3701.000000 1 261.337490 14804.000000 2 261.799988 1850.500000 1 265.600006 3701.000000 1 266.000000 5551.500000 1 266.600006 1850.500000 1 267.292855 51814.000000 7 269.284588 1008522.500000 127 270.216675 11103.000000 1 271.252578 897492.500000 113 272.399994 1850.500000 1 273.299998 331239.500000 42 275.349991 3701.000000 1 277.600006 1850.500000 1 279.200012 3701.000000 1 279.600006 1850.500000 1 280.600006 1850.500000 1 281.000000 12953.500000 2 281.323528 31458.500000 4 282.276473 62917.000000 8 283.298411 699489.000000 88 284.100006 5551.500000 1 285.306297 470027.000000 59 286.100006 7402.000000 1 287.437039 49963.500000 6 288.899994 1850.500000 1 289.200012 1850.500000 1 293.000000 1850.500000 1 294.000000 3701.000000 1 294.600006 1850.500000 1 295.000000 7402.000000 1 295.428567 25907.000000 3 296.000000 24056.500000 3 297.317392 1957829.000000 246 298.100006 1850.500000 1 298.399994 7402.000000 1 299.305032 588459.000000 74 300.100006 3701.000000 1 300.299988 1850.500000 1 301.050003 7402.000000 1 301.299988 5551.500000 1 301.700012 5551.500000 1 304.600006 1850.500000 1 307.200012 1850.500000 1 309.299988 9252.500000 1 309.733337 11103.000000 1 310.000000 1850.500000 1 310.216675 11103.000000 1 311.325542 680984.000000 86 312.100006 7402.000000 1 312.466665 11103.000000 1 313.313047 42561.500000 5 315.399994 1850.500000 1 315.600006 1850.500000 1 316.700012 1850.500000 1 319.100006 1850.500000 1 319.299988 1850.500000 1 320.899994 3701.000000 1 321.100006 1850.500000 1 321.500000 3701.000000 1 322.799988 1850.500000 1 323.150005 14804.000000 2 323.500000 5551.500000 1 323.750000 3701.000000 1 324.000000 3701.000000 1 324.762497 14804.000000 2 325.464208 175797.500000 22 326.399994 3701.000000 1 326.600006 5551.500000 1 327.100006 1850.500000 1 327.299988 1850.500000 1 327.500000 1850.500000 1 328.500000 20355.500000 3 332.899994 1850.500000 1 334.899994 3701.000000 1 335.500000 1850.500000 1 337.000000 3701.000000 1 337.399994 5551.500000 1 337.600006 1850.500000 1 338.200012 12953.500000 2 339.368419 70319.000000 9 340.200012 1850.500000 1 340.500000 1850.500000 1 340.700012 1850.500000 1 351.299988 5551.500000 1 351.500000 1850.500000 1 352.100006 1850.500000 1 352.299988 5551.500000 1 352.550003 3701.000000 1 353.366662 16654.500000 2 362.799988 1850.500000 1 363.000000 1850.500000 1 365.399994 1850.500000 1 366.381254 59216.000000 7 379.300003 7402.000000 1 380.000000 9252.500000 1 381.408154 4720625.500000 593 382.299988 3701.000000 1 382.600006 1850.500000 1 //