ACCESSION: MSBNK-Eawag-EQ308505
RECORD_TITLE: Dehydroepiandrosterone (DHEA); LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, 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$LINK: CHEMSPIDER 5670
CH$LINK: COMPTOX DTXSID4020379

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
//