MassBank Record: EQ308504



 Dehydroepiandrosterone (DHEA); LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
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ACCESSION: EQ308504
RECORD_TITLE: Dehydroepiandrosterone (DHEA); LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3085

CH$NAME: Dehydroepiandrosterone (DHEA) CH$NAME: trans-Dehydroandosterone CH$NAME: (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxidanyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C19H28O2 CH$EXACT_MASS: 288.20893 CH$SMILES: O=C3[C@]2(CC[C@@H]1[C@@]4(C(=C/C[C@H]1[C@@H]2CC3)\C[C@@H](O)CC4)C)C CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 CH$LINK: CAS 53-43-0 CH$LINK: CHEBI 28689 CH$LINK: KEGG C01227 CH$LINK: LIPIDMAPS LMST02020021 CH$LINK: PUBCHEM CID:5881 CH$LINK: INCHIKEY FMGSKLZLMKYGDP-USOAJAOKSA-N CH$LINK: CHEMSPIDER 5670
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.2 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 271.2057 MS$FOCUSED_ION: PRECURSOR_M/Z 289.2162 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-06sj-2910000000-378638f2a861c948f79d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.07 C4H9+ 1 57.0699 1.46 65.0386 C5H5+ 1 65.0386 0.05 67.0542 C5H7+ 1 67.0542 0.05 69.0699 C5H9+ 1 69.0699 -0.24 71.0491 C4H7O+ 1 71.0491 -0.44 77.0384 C6H5+ 1 77.0386 -2.42 79.0542 C6H7+ 1 79.0542 0.04 81.0699 C6H9+ 1 81.0699 -0.08 83.0491 C5H7O+ 1 83.0491 -0.14 83.0855 C6H11+ 1 83.0855 -0.2 85.0648 C5H9O+ 1 85.0648 -0.02 91.0542 C7H7+ 1 91.0542 -0.29 93.0699 C7H9+ 1 93.0699 -0.18 95.0493 C6H7O+ 1 95.0491 1.56 95.0855 C7H11+ 1 95.0855 -0.18 97.0648 C6H9O+ 1 97.0648 0.09 99.0806 C6H11O+ 1 99.0804 2 103.0542 C8H7+ 1 103.0542 0.13 105.0699 C8H9+ 1 105.0699 0.13 107.0855 C8H11+ 1 107.0855 0.22 109.0648 C7H9O+ 1 109.0648 0.35 109.1012 C8H13+ 1 109.1012 0.21 111.0803 C7H11O+ 1 111.0804 -1 115.0541 C9H7+ 1 115.0542 -1.45 116.0619 C9H8+ 1 116.0621 -1.57 117.0698 C9H9+ 1 117.0699 -0.4 119.0855 C9H11+ 1 119.0855 -0.06 121.1011 C9H13+ 1 121.1012 -0.3 123.0804 C8H11O+ 1 123.0804 0.07 123.1169 C9H15+ 1 123.1168 0.51 125.0962 C8H13O+ 1 125.0961 0.87 128.0621 C10H8+ 1 128.0621 0.06 129.0699 C10H9+ 1 129.0699 -0.05 130.0778 C10H10+ 1 130.0777 0.52 131.0856 C10H11+ 1 131.0855 0.18 133.1012 C10H13+ 1 133.1012 0.02 135.1168 C10H15+ 1 135.1168 -0.13 137.0963 C9H13O+ 1 137.0961 1.45 141.0698 C11H9+ 1 141.0699 -0.69 142.0778 C11H10+ 1 142.0777 0.97 143.0856 C11H11+ 1 143.0855 0.51 144.0934 C11H12+ 1 144.0934 0.47 145.1012 C11H13+ 1 145.1012 0.16 147.1168 C11H15+ 1 147.1168 0.02 149.0961 C10H13O+ 1 149.0961 0.06 149.1323 C11H17+ 1 149.1325 -1.32 151.1117 C10H15O+ 1 151.1117 -0.14 153.0695 C12H9+ 1 153.0699 -2.46 154.0776 C12H10+ 1 154.0777 -0.47 155.0855 C12H11+ 1 155.0855 -0.04 156.0934 C12H12+ 1 156.0934 0.18 157.1012 C12H13+ 1 157.1012 0.21 158.109 C12H14+ 1 158.109 0.3 159.1168 C12H15+ 1 159.1168 0.02 161.0962 C11H13O+ 1 161.0961 0.98 161.1324 C12H17+ 1 161.1325 -0.73 163.1117 C11H15O+ 1 163.1117 -0.5 167.0855 C13H11+ 1 167.0855 0.02 168.0932 C13H12+ 1 168.0934 -0.96 169.1011 C13H13+ 1 169.1012 -0.16 170.1092 C13H14+ 1 170.109 1.05 171.1168 C13H15+ 1 171.1168 -0.16 172.1247 C13H16+ 1 172.1247 0.28 173.1325 C13H17+ 1 173.1325 0.08 175.1116 C12H15O+ 1 175.1117 -0.75 175.1483 C13H19+ 1 175.1481 1.1 177.1274 C12H17O+ 1 177.1274 -0.18 181.1013 C14H13+ 1 181.1012 0.62 182.1091 C14H14+ 1 182.109 0.76 183.1169 C14H15+ 1 183.1168 0.34 184.1247 C14H16+ 1 184.1247 0.26 185.1325 C14H17+ 1 185.1325 0.29 186.1403 C14H18+ 1 186.1403 0.04 187.1482 C14H19+ 1 187.1481 0.28 189.1273 C13H17O+ 1 189.1274 -0.27 189.1639 C14H21+ 1 189.1638 0.65 195.1167 C15H15+ 1 195.1168 -0.55 196.1248 C15H16+ 1 196.1247 0.75 197.1324 C15H17+ 1 197.1325 -0.19 198.1403 C15H18+ 1 198.1403 -0.01 199.1483 C15H19+ 1 199.1481 1.02 201.1276 C14H17O+ 1 201.1274 0.89 201.1636 C15H21+ 1 201.1638 -0.63 203.1432 C14H19O+ 1 203.143 0.73 209.1328 C16H17+ 1 209.1325 1.74 210.1403 C16H18+ 1 210.1403 -0.15 211.1481 C16H19+ 1 211.1481 0.06 212.1561 C16H20+ 1 212.156 0.93 213.1638 C16H21+ 1 213.1638 0.01 215.1429 C15H19O+ 1 215.143 -0.89 223.1482 C17H19+ 1 223.1481 0.33 224.1562 C17H20+ 1 224.156 0.97 225.1638 C17H21+ 1 225.1638 0.15 227.1796 C17H23+ 1 227.1794 0.76 229.1588 C16H21O+ 1 229.1587 0.34 231.1739 C16H23O+ 1 231.1743 -1.82 238.1717 C18H22+ 1 238.1716 0.41 251.1787 C19H23+ 1 251.1794 -3.01 253.1951 C19H25+ 1 253.1951 0.25 271.206 C19H27O+ 1 271.2056 1.43 PK$NUM_PEAK: 100 PK$PEAK: m/z int. rel.int. 57.07 10220.7 2 65.0386 48441 13 67.0542 844207 243 69.0699 308975.2 89 71.0491 128788.6 37 77.0384 36225.9 10 79.0542 909951.4 262 81.0699 2443856.5 704 83.0491 116120.2 33 83.0855 229345.9 66 85.0648 49024.5 14 91.0542 1428304 411 93.0699 1133630.3 326 95.0493 72727.8 20 95.0855 849713.8 244 97.0648 699156.6 201 99.0806 12972.8 3 103.0542 36693.7 10 105.0699 1728705.1 498 107.0855 769563.7 221 109.0648 88919.2 25 109.1012 296626 85 111.0803 43415.3 12 115.0541 93040 26 116.0619 36754.2 10 117.0698 800569.8 230 119.0855 935712.8 269 121.1011 481169.1 138 123.0804 78067.6 22 123.1169 22149.3 6 125.0962 17118.4 4 128.0621 123111.9 35 129.0699 720146 207 130.0778 119180.7 34 131.0856 1888223.3 544 133.1012 2363184.6 681 135.1168 754968.4 217 137.0963 69697.7 20 141.0698 304825.1 87 142.0778 295449.7 85 143.0856 1165233.7 335 144.0934 110753.2 31 145.1012 2694141.8 776 147.1168 1163932.3 335 149.0961 54094.4 15 149.1323 63362.8 18 151.1117 46570.8 13 153.0695 15532.3 4 154.0776 38702.2 11 155.0855 827735.3 238 156.0934 232234.2 66 157.1012 2895638.9 834 158.109 58046.9 16 159.1168 1756320.3 506 161.0962 79946.1 23 161.1324 120209 34 163.1117 98952.3 28 167.0855 97746.7 28 168.0932 147255.1 42 169.1011 1001759 288 170.1092 87823.4 25 171.1168 2123486.2 612 172.1247 67086 19 173.1325 796197.2 229 175.1116 75187.3 21 175.1483 62972.7 18 177.1274 14433 4 181.1013 59169.6 17 182.1091 381919.6 110 183.1169 1322722.5 381 184.1247 137148.3 39 185.1325 906722.2 261 186.1403 13849.4 3 187.1482 170354.4 49 189.1273 18455 5 189.1639 12016.3 3 195.1167 86352.2 24 196.1248 166835.9 48 197.1324 2266711.7 653 198.1403 325996 93 199.1483 121707.2 35 201.1276 13972.1 4 201.1636 50080.5 14 203.1432 16966.1 4 209.1328 120158.6 34 210.1403 45329.2 13 211.1481 842400.1 242 212.1561 47373.9 13 213.1638 3465101 999 215.1429 46336.8 13 223.1482 130284.6 37 224.1562 110060.1 31 225.1638 480552.3 138 227.1796 40812.3 11 229.1588 77590.5 22 231.1739 70528.9 20 238.1717 182596.5 52 251.1787 10111.4 2 253.1951 683824.2 197 271.206 41166.9 11 //