MassBank Record: EQ308505



 Dehydroepiandrosterone (DHEA); LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ308505
RECORD_TITLE: Dehydroepiandrosterone (DHEA); LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-0536-3900000000-72e80e1a07c4d3a40a7a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 51.0228 C4H3+ 1 51.0229 -3.07 57.0699 C4H9+ 1 57.0699 -0.29 65.0386 C5H5+ 1 65.0386 -0.1 67.0542 C5H7+ 1 67.0542 -0.4 69.0699 C5H9+ 1 69.0699 -0.39 71.0491 C4H7O+ 1 71.0491 -0.3 77.0383 C6H5+ 1 77.0386 -3.07 78.0462 C6H6+ 1 78.0464 -2.07 79.0542 C6H7+ 1 79.0542 -0.08 81.0699 C6H9+ 1 81.0699 -0.21 83.0492 C5H7O+ 1 83.0491 0.71 83.0855 C6H11+ 1 83.0855 -0.2 85.0648 C5H9O+ 1 85.0648 -0.37 91.0542 C7H7+ 1 91.0542 -0.4 93.0698 C7H9+ 1 93.0699 -0.39 95.0491 C6H7O+ 1 95.0491 -0.33 95.0855 C7H11+ 1 95.0855 -0.28 97.0648 C6H9O+ 1 97.0648 -0.43 103.0542 C8H7+ 1 103.0542 -0.06 105.0699 C8H9+ 1 105.0699 0.03 107.0855 C8H11+ 1 107.0855 -0.06 109.0648 C7H9O+ 1 109.0648 0.17 109.1012 C8H13+ 1 109.1012 0.03 111.0804 C7H11O+ 1 111.0804 -0.55 115.0542 C9H7+ 1 115.0542 -0.58 116.0621 C9H8+ 1 116.0621 0.16 117.0698 C9H9+ 1 117.0699 -0.57 118.0777 C9H10+ 1 118.0777 -0.18 119.0855 C9H11+ 1 119.0855 -0.14 121.0648 C8H9O+ 1 121.0648 -0.01 121.1012 C9H13+ 1 121.1012 -0.22 123.0804 C8H11O+ 1 123.0804 0.07 128.062 C10H8+ 1 128.0621 -0.09 129.0699 C10H9+ 1 129.0699 -0.05 130.0777 C10H10+ 1 130.0777 0.14 131.0855 C10H11+ 1 131.0855 -0.2 132.0933 C10H12+ 1 132.0934 -0.09 133.1011 C10H13+ 1 133.1012 -0.28 135.1168 C10H15+ 1 135.1168 0.02 141.0698 C11H9+ 1 141.0699 -0.4 142.0778 C11H10+ 1 142.0777 0.34 143.0856 C11H11+ 1 143.0855 0.3 144.0934 C11H12+ 1 144.0934 0.27 145.1012 C11H13+ 1 145.1012 0.02 146.073 C10H10O+ 1 146.0726 2.63 147.1168 C11H15+ 1 147.1168 -0.25 149.0957 C10H13O+ 1 149.0961 -2.63 149.133 C11H17+ 1 149.1325 3.57 152.0613 C12H8+ 1 152.0621 -4.81 153.0698 C12H9+ 1 153.0699 -0.31 154.0779 C12H10+ 1 154.0777 0.96 155.0855 C12H11+ 1 155.0855 -0.17 156.0934 C12H12+ 1 156.0934 0.24 157.1012 C12H13+ 1 157.1012 0.02 158.1092 C12H14+ 1 158.109 1.32 159.1168 C12H15+ 1 159.1168 -0.23 161.096 C11H13O+ 1 161.0961 -0.32 161.1326 C12H17+ 1 161.1325 0.45 163.1115 C11H15O+ 1 163.1117 -1.36 165.0696 C13H9+ 1 165.0699 -1.86 167.0855 C13H11+ 1 167.0855 -0.4 168.0934 C13H12+ 1 168.0934 0.29 169.1011 C13H13+ 1 169.1012 -0.4 170.1089 C13H14+ 1 170.109 -0.78 171.1167 C13H15+ 1 171.1168 -0.57 172.1244 C13H16+ 1 172.1247 -1.41 173.1324 C13H17+ 1 173.1325 -0.33 175.1481 C13H19+ 1 175.1481 -0.44 181.1012 C14H13+ 1 181.1012 0.35 182.109 C14H14+ 1 182.109 0.26 183.1169 C14H15+ 1 183.1168 0.4 184.1246 C14H16+ 1 184.1247 -0.34 185.1325 C14H17+ 1 185.1325 0.12 187.1481 C14H19+ 1 187.1481 -0.41 195.1169 C15H15+ 1 195.1168 0.27 196.1245 C15H16+ 1 196.1247 -0.83 197.1324 C15H17+ 1 197.1325 -0.29 198.1403 C15H18+ 1 198.1403 -0.16 199.1486 C15H19+ 1 199.1481 2.17 209.1324 C16H17+ 1 209.1325 -0.56 210.1402 C16H18+ 1 210.1403 -0.58 211.1481 C16H19+ 1 211.1481 -0.08 212.156 C16H20+ 1 212.156 0.27 213.1637 C16H21+ 1 213.1638 -0.36 223.1483 C17H19+ 1 223.1481 0.6 224.1559 C17H20+ 1 224.156 -0.01 225.1638 C17H21+ 1 225.1638 0.15 237.1639 C18H21+ 1 237.1638 0.35 238.1721 C18H22+ 1 238.1716 2.3 253.1951 C19H25+ 1 253.1951 0.09 PK$NUM_PEAK: 90 PK$PEAK: m/z int. rel.int. 51.0228 11392.4 4 57.0699 10614.6 3 65.0386 93637.7 32 67.0542 1258206.5 442 69.0699 336295.5 118 71.0491 104873.7 36 77.0383 19380.4 6 78.0462 12739.1 4 79.0542 1678737.7 590 81.0699 2840931.5 999 83.0492 77590.6 27 83.0855 132475.3 46 85.0648 22818.6 8 91.0542 2818456.8 991 93.0698 1495367.5 525 95.0491 337369.9 118 95.0855 853265.5 300 97.0648 547124.8 192 103.0542 115164 40 105.0699 2813101.3 989 107.0855 763184.3 268 109.0648 124353.5 43 109.1012 207275.2 72 111.0804 15427.5 5 115.0542 300132.1 105 116.0621 129093.8 45 117.0698 1316675 463 118.0777 38480.3 13 119.0855 1117144.4 392 121.0648 21386.6 7 121.1012 321689.3 113 123.0804 83582.2 29 128.062 458717.6 161 129.0699 1331706.2 468 130.0777 384377.7 135 131.0855 2155580.5 757 132.0933 21646.9 7 133.1011 1451836.8 510 135.1168 291226.9 102 141.0698 591118 207 142.0778 983815.3 345 143.0856 1616479.4 568 144.0934 338005.4 118 145.1012 2213222.5 778 146.073 12041.7 4 147.1168 786887.2 276 149.0957 13527.6 4 149.133 9721.5 3 152.0613 14933.8 5 153.0698 159882.6 56 154.0779 199352.4 70 155.0855 1124884.9 395 156.0934 540725.8 190 157.1012 2449124.8 861 158.1092 95139.7 33 159.1168 1153613.2 405 161.096 41851.9 14 161.1326 57314.9 20 163.1115 20213.9 7 165.0696 12404.8 4 167.0855 369458 129 168.0934 353297 124 169.1011 1155745.2 406 170.1089 167616.3 58 171.1167 1694842.6 595 172.1244 115234.9 40 173.1324 389958.7 137 175.1481 15359.1 5 181.1012 239540.3 84 182.109 629363 221 183.1169 1229018 432 184.1246 181358.1 63 185.1325 626873.6 220 187.1481 59528.8 20 195.1169 132009.1 46 196.1245 195917.5 68 197.1324 988545.3 347 198.1403 356861.1 125 199.1486 64680.1 22 209.1324 138242.4 48 210.1402 48855.8 17 211.1481 343623.4 120 212.156 12544.2 4 213.1637 800677.1 281 223.1483 183739 64 224.1559 49075.3 17 225.1638 161189 56 237.1639 21327.7 7 238.1721 81832.3 28 253.1951 82315.7 28 //