ACCESSION: MSBNK-Eawag-EQ308504
RECORD_TITLE: Dehydroepiandrosterone (DHEA); LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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
//