ACCESSION: MSBNK-Eawag-EQ308501
RECORD_TITLE: Dehydroepiandrosterone (DHEA); LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-0fk9-0190000000-66ac82624767dc6821e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.049 C4H7O+ 1 71.0491 -1.71
  81.0699 C6H9+ 1 81.0699 -0.33
  83.0491 C5H7O+ 1 83.0491 -0.38
  83.0855 C6H11+ 1 83.0855 -0.56
  85.0648 C5H9O+ 1 85.0648 0.22
  91.0539 C7H7+ 1 91.0542 -3.48
  93.0699 C7H9+ 1 93.0699 0.04
  95.0854 C7H11+ 1 95.0855 -1.12
  97.0648 C6H9O+ 1 97.0648 -0.22
  105.0698 C8H9+ 1 105.0699 -0.73
  107.0855 C8H11+ 1 107.0855 -0.16
  109.0648 C7H9O+ 1 109.0648 -0.2
  109.1012 C8H13+ 1 109.1012 0.12
  117.0699 C9H9+ 1 117.0699 -0.23
  119.0853 C9H11+ 1 119.0855 -1.74
  121.1011 C9H13+ 1 121.1012 -0.63
  123.1168 C9H15+ 1 123.1168 -0.22
  125.0964 C8H13O+ 1 125.0961 2.07
  131.0855 C10H11+ 1 131.0855 -0.2
  133.1011 C10H13+ 1 133.1012 -0.2
  135.1168 C10H15+ 1 135.1168 -0.27
  137.0964 C9H13O+ 1 137.0961 2.54
  139.1117 C9H15O+ 1 139.1117 -0.44
  143.0855 C11H11+ 1 143.0855 -0.33
  145.1011 C11H13+ 1 145.1012 -0.25
  147.1169 C11H15+ 1 147.1168 0.29
  149.1325 C11H17+ 1 149.1325 -0.05
  151.1116 C10H15O+ 1 151.1117 -0.74
  155.0853 C12H11+ 1 155.0855 -1.53
  157.1011 C12H13+ 1 157.1012 -0.17
  159.1168 C12H15+ 1 159.1168 0.15
  161.1326 C12H17+ 1 161.1325 0.83
  163.1118 C11H15O+ 1 163.1117 0.05
  169.1011 C13H13+ 1 169.1012 -0.63
  171.1168 C13H15+ 1 171.1168 -0.33
  173.1325 C13H17+ 1 173.1325 -0.1
  175.1118 C12H15O+ 1 175.1117 0.11
  175.1481 C13H19+ 1 175.1481 -0.04
  177.1276 C12H17O+ 1 177.1274 1.01
  183.1169 C14H15+ 1 183.1168 0.62
  185.1325 C14H17+ 1 185.1325 0.18
  187.1483 C14H19+ 1 187.1481 0.71
  189.1276 C13H17O+ 1 189.1274 1.05
  189.1637 C14H21+ 1 189.1638 -0.57
  191.143 C13H19O+ 1 191.143 -0.32
  197.1325 C15H17+ 1 197.1325 -0.14
  199.1481 C15H19+ 1 199.1481 0.12
  201.1638 C15H21+ 1 201.1638 0.36
  203.1432 C14H19O+ 1 203.143 1.03
  205.159 C14H21O+ 1 205.1587 1.26
  211.1481 C16H19+ 1 211.1481 0.11
  213.1638 C16H21+ 1 213.1638 -0.08
  215.1429 C15H19O+ 1 215.143 -0.75
  225.1638 C17H21+ 1 225.1638 -0.03
  227.1795 C17H23+ 1 227.1794 0.45
  229.1587 C16H21O+ 1 229.1587 0.21
  229.1947 C17H25+ 1 229.1951 -1.56
  231.1744 C16H23O+ 1 231.1743 0.17
  243.2106 C18H27+ 1 243.2107 -0.32
  253.1951 C19H25+ 1 253.1951 0.01
  271.2056 C19H27O+ 1 271.2056 -0.04
  272.2092 C14H28N2O3+ 1 272.2094 -0.9
  289.2162 C19H29O2+ 1 289.2162 -0.2
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  71.049 17619.4 1
  81.0699 368547.9 24
  83.0491 21757.2 1
  83.0855 187866.5 12
  85.0648 28976.4 1
  91.0539 23148.8 1
  93.0699 45393.2 2
  95.0854 86637.4 5
  97.0648 318875.6 20
  105.0698 56569.7 3
  107.0855 171871.1 11
  109.0648 16269.7 1
  109.1012 142158.8 9
  117.0699 68631.5 4
  119.0853 79859.7 5
  121.1011 133435.1 8
  123.1168 67112.7 4
  125.0964 20906 1
  131.0855 252929.6 16
  133.1011 441925.6 28
  135.1168 187307 12
  137.0964 77777 5
  139.1117 63079.7 4
  143.0855 220903 14
  145.1011 354841.1 23
  147.1169 256380.3 16
  149.1325 90847.6 5
  151.1116 269986.1 17
  155.0853 44081.7 2
  157.1011 382599.9 24
  159.1168 507575.5 33
  161.1326 59678.3 3
  163.1118 248768.3 16
  169.1011 134535.6 8
  171.1168 847754.7 55
  173.1325 303160.9 19
  175.1118 87585.1 5
  175.1481 365631.3 23
  177.1276 50175.2 3
  183.1169 196912 12
  185.1325 204929.9 13
  187.1483 110060.9 7
  189.1276 84912.5 5
  189.1637 167228.2 10
  191.143 85189.5 5
  197.1325 1242904.3 81
  199.1481 53997 3
  201.1638 174686.2 11
  203.1432 19770.2 1
  205.159 24971.2 1
  211.1481 574531.7 37
  213.1638 3469046.3 226
  215.1429 229627.6 14
  225.1638 1130013.7 73
  227.1795 127456.7 8
  229.1587 323683.8 21
  229.1947 43407.9 2
  231.1744 3444283.8 224
  243.2106 19905.5 1
  253.1951 14779078.8 964
  271.2056 15304377.3 999
  272.2092 20642.7 1
  289.2162 4844326.7 316
//