ACCESSION: MSBNK-Eawag-EQ308502
RECORD_TITLE: Dehydroepiandrosterone (DHEA); LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0w90-1690000000-b3a231fc509b7a34e09c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.63
  55.054 C4H7+ 1 55.0542 -3.57
  67.0542 C5H7+ 1 67.0542 -0.84
  69.0699 C5H9+ 1 69.0699 -0.24
  71.0492 C4H7O+ 1 71.0491 1.11
  71.0856 C5H11+ 1 71.0855 0.61
  77.0383 C6H5+ 1 77.0386 -4.11
  79.0542 C6H7+ 1 79.0542 -0.97
  81.0698 C6H9+ 1 81.0699 -0.45
  83.0491 C5H7O+ 1 83.0491 -0.98
  83.0855 C6H11+ 1 83.0855 -0.44
  85.0648 C5H9O+ 1 85.0648 -0.25
  91.054 C7H7+ 1 91.0542 -2.6
  93.0698 C7H9+ 1 93.0699 -0.82
  95.0855 C7H11+ 1 95.0855 -0.07
  97.0648 C6H9O+ 1 97.0648 -0.22
  99.0805 C6H11O+ 1 99.0804 0.59
  105.0699 C8H9+ 1 105.0699 -0.16
  107.0855 C8H11+ 1 107.0855 -0.16
  109.0648 C7H9O+ 1 109.0648 -0.29
  109.1011 C8H13+ 1 109.1012 -0.43
  111.0805 C7H11O+ 1 111.0804 0.62
  113.096 C7H13O+ 1 113.0961 -0.54
  117.0698 C9H9+ 1 117.0699 -0.91
  119.0854 C9H11+ 1 119.0855 -0.64
  121.0646 C8H9O+ 1 121.0648 -1.42
  121.1011 C9H13+ 1 121.1012 -0.3
  123.0804 C8H11O+ 1 123.0804 -0.66
  123.1168 C9H15+ 1 123.1168 -0.3
  125.096 C8H13O+ 1 125.0961 -0.89
  128.0618 C10H8+ 1 128.0621 -1.89
  129.0698 C10H9+ 1 129.0699 -0.28
  131.0855 C10H11+ 1 131.0855 -0.28
  133.1011 C10H13+ 1 133.1012 -0.2
  135.1168 C10H15+ 1 135.1168 -0.42
  137.0961 C9H13O+ 1 137.0961 0.28
  139.1115 C9H15O+ 1 139.1117 -1.88
  141.0695 C11H9+ 1 141.0699 -2.74
  143.0855 C11H11+ 1 143.0855 0.02
  145.1012 C11H13+ 1 145.1012 -0.12
  147.1168 C11H15+ 1 147.1168 -0.18
  149.0962 C10H13O+ 1 149.0961 0.46
  149.1325 C11H17+ 1 149.1325 0.15
  151.1117 C10H15O+ 1 151.1117 -0.54
  155.0855 C12H11+ 1 155.0855 -0.37
  157.1012 C12H13+ 1 157.1012 -0.11
  159.1168 C12H15+ 1 159.1168 -0.23
  161.096 C11H13O+ 1 161.0961 -0.32
  161.1324 C12H17+ 1 161.1325 -0.79
  163.1116 C11H15O+ 1 163.1117 -0.81
  169.1011 C13H13+ 1 169.1012 -0.16
  171.1168 C13H15+ 1 171.1168 -0.39
  173.1324 C13H17+ 1 173.1325 -0.44
  175.1117 C12H15O+ 1 175.1117 -0.24
  175.1481 C13H19+ 1 175.1481 -0.44
  177.1271 C12H17O+ 1 177.1274 -1.82
  183.1169 C14H15+ 1 183.1168 0.24
  185.1325 C14H17+ 1 185.1325 0.34
  187.1481 C14H19+ 1 187.1481 -0.04
  189.1274 C13H17O+ 1 189.1274 -0.22
  189.1638 C14H21+ 1 189.1638 0.33
  191.1433 C13H19O+ 1 191.143 1.51
  197.1324 C15H17+ 1 197.1325 -0.44
  198.1402 C15H18+ 1 198.1403 -0.41
  199.1479 C15H19+ 1 199.1481 -1.14
  201.127 C14H17O+ 1 201.1274 -1.9
  201.1637 C15H21+ 1 201.1638 -0.43
  203.1428 C14H19O+ 1 203.143 -1.14
  205.1597 C14H21O+ 1 205.1587 4.72
  211.1482 C16H19+ 1 211.1481 0.16
  212.1565 C16H20+ 1 212.156 2.35
  213.1637 C16H21+ 1 213.1638 -0.31
  215.1431 C15H19O+ 1 215.143 0.13
  223.1482 C17H19+ 1 223.1481 0.42
  224.1559 C17H20+ 1 224.156 -0.41
  225.1637 C17H21+ 1 225.1638 -0.34
  227.1795 C17H23+ 1 227.1794 0.1
  229.1587 C16H21O+ 1 229.1587 0.08
  229.195 C17H25+ 1 229.1951 -0.16
  231.1743 C16H23O+ 1 231.1743 -0.01
  238.1713 C18H22+ 1 238.1716 -1.06
  243.1747 C17H23O+ 1 243.1743 1.43
  243.2108 C18H27+ 1 243.2107 0.46
  251.1792 C19H23+ 1 251.1794 -0.78
  253.195 C19H25+ 1 253.1951 -0.19
  271.2056 C19H27O+ 1 271.2056 -0.23
  272.2101 C14H28N2O3+ 1 272.2094 2.37
  289.2161 C19H29O2+ 1 289.2162 -0.44
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  53.0385 11218.9 1
  55.054 11174.9 1
  67.0542 183563.7 18
  69.0699 77457.6 7
  71.0492 44007.9 4
  71.0856 11743.5 1
  77.0383 12848.4 1
  79.0542 118014 11
  81.0698 1072628.2 108
  83.0491 57904.6 5
  83.0855 330987.4 33
  85.0648 119065.6 11
  91.054 117889.6 11
  93.0698 262580.8 26
  95.0855 375734.2 37
  97.0648 678468.9 68
  99.0805 49564.1 4
  105.0699 345706.6 34
  107.0855 391581.1 39
  109.0648 49211.4 4
  109.1011 288020.9 29
  111.0805 15733.7 1
  113.096 11241.1 1
  117.0698 188152 18
  119.0854 322540.7 32
  121.0646 47094.5 4
  121.1011 437748 44
  123.0804 78084.3 7
  123.1168 118444 11
  125.096 77854.5 7
  128.0618 15404.7 1
  129.0698 105700.1 10
  131.0855 698618 70
  133.1011 1556434.7 156
  135.1168 912397.1 91
  137.0961 137519.9 13
  139.1115 65649.7 6
  141.0695 95673.7 9
  143.0855 450583.4 45
  145.1012 1264143 127
  147.1168 769787.9 77
  149.0962 76664.4 7
  149.1325 176799.7 17
  151.1117 284404.9 28
  155.0855 183076.3 18
  157.1012 1278270.4 128
  159.1168 1462034.9 147
  161.096 93470 9
  161.1324 184927.5 18
  163.1116 446617.5 44
  169.1011 400759.7 40
  171.1168 1473144.6 148
  173.1324 747062.5 75
  175.1117 164968.6 16
  175.1481 325321.6 32
  177.1271 84330.1 8
  183.1169 729555.7 73
  185.1325 639344.9 64
  187.1481 287159.9 28
  189.1274 127260.7 12
  189.1638 179836.1 18
  191.1433 71304.7 7
  197.1324 3373025.4 339
  198.1402 44454.4 4
  199.1479 173325.7 17
  201.127 16696.5 1
  201.1637 282073.5 28
  203.1428 93366.8 9
  205.1597 10270.8 1
  211.1482 1313068.7 132
  212.1565 11792.5 1
  213.1637 8355625.6 841
  215.1431 264485.6 26
  223.1482 13645.7 1
  224.1559 64796.7 6
  225.1637 1501637.1 151
  227.1795 153131.2 15
  229.1587 316994.7 31
  229.195 44283.4 4
  231.1743 3186621.5 320
  238.1713 81169.9 8
  243.1747 21187.4 2
  243.2108 12386.2 1
  251.1792 17886.6 1
  253.195 9918276.3 999
  271.2056 4641714.3 467
  272.2101 11881 1
  289.2161 417622.8 42
//