ACCESSION: MSBNK-Eawag-EQ308506
RECORD_TITLE: Dehydroepiandrosterone (DHEA); LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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: splash10-0036-4900000000-26c8272483a80d1b5eab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0227 C4H3+ 1 51.0229 -3.66
53.0386 C4H5+ 1 53.0386 0.82
57.0699 C4H9+ 1 57.0699 0.76
65.0385 C5H5+ 1 65.0386 -0.56
67.0542 C5H7+ 1 67.0542 -0.55
69.0698 C5H9+ 1 69.0699 -0.68
71.0491 C4H7O+ 1 71.0491 -0.58
77.0385 C6H5+ 1 77.0386 -1.38
78.0462 C6H6+ 1 78.0464 -2.71
79.0542 C6H7+ 1 79.0542 -0.34
81.0699 C6H9+ 1 81.0699 -0.33
83.0491 C5H7O+ 1 83.0491 -0.14
83.0855 C6H11+ 1 83.0855 0.04
91.0542 C7H7+ 1 91.0542 -0.51
93.0698 C7H9+ 1 93.0699 -0.72
95.0491 C6H7O+ 1 95.0491 -0.64
95.0855 C7H11+ 1 95.0855 -0.49
97.0648 C6H9O+ 1 97.0648 -0.32
103.0542 C8H7+ 1 103.0542 -0.26
105.0699 C8H9+ 1 105.0699 -0.06
107.0855 C8H11+ 1 107.0855 -0.16
109.0648 C7H9O+ 1 109.0648 -0.01
109.1011 C8H13+ 1 109.1012 -0.43
115.0542 C9H7+ 1 115.0542 -0.49
116.062 C9H8+ 1 116.0621 -0.53
117.0698 C9H9+ 1 117.0699 -0.57
118.0777 C9H10+ 1 118.0777 -0.01
119.0855 C9H11+ 1 119.0855 -0.39
121.0651 C8H9O+ 1 121.0648 2.8
121.1011 C9H13+ 1 121.1012 -0.72
123.0804 C8H11O+ 1 123.0804 -0.01
128.062 C10H8+ 1 128.0621 -0.48
129.0698 C10H9+ 1 129.0699 -0.28
130.0777 C10H10+ 1 130.0777 -0.17
131.0855 C10H11+ 1 131.0855 -0.13
132.0934 C10H12+ 1 132.0934 0.06
133.1011 C10H13+ 1 133.1012 -0.2
135.1167 C10H15+ 1 135.1168 -1.09
141.0698 C11H9+ 1 141.0699 -0.69
142.0778 C11H10+ 1 142.0777 0.34
143.0855 C11H11+ 1 143.0855 0.09
144.0933 C11H12+ 1 144.0934 -0.22
145.1011 C11H13+ 1 145.1012 -0.32
146.0728 C10H10O+ 1 146.0726 0.91
147.1168 C11H15+ 1 147.1168 -0.05
149.0961 C10H13O+ 1 149.0961 -0.21
152.0624 C12H8+ 1 152.0621 2.09
153.0698 C12H9+ 1 153.0699 -0.63
154.0776 C12H10+ 1 154.0777 -0.4
155.0855 C12H11+ 1 155.0855 -0.37
156.0934 C12H12+ 1 156.0934 0.12
157.1012 C12H13+ 1 157.1012 -0.04
158.1091 C12H14+ 1 158.109 0.62
159.1168 C12H15+ 1 159.1168 -0.29
161.096 C11H13O+ 1 161.0961 -0.75
165.07 C13H9+ 1 165.0699 0.93
167.0855 C13H11+ 1 167.0855 -0.22
168.0933 C13H12+ 1 168.0934 -0.37
169.1011 C13H13+ 1 169.1012 -0.4
170.1089 C13H14+ 1 170.109 -0.6
171.1167 C13H15+ 1 171.1168 -0.68
172.1245 C13H16+ 1 172.1247 -1.12
173.1324 C13H17+ 1 173.1325 -0.21
181.1011 C14H13+ 1 181.1012 -0.53
182.109 C14H14+ 1 182.109 0.1
183.1168 C14H15+ 1 183.1168 0.13
184.1245 C14H16+ 1 184.1247 -1.04
185.1325 C14H17+ 1 185.1325 0.02
195.117 C15H15+ 1 195.1168 0.68
196.1245 C15H16+ 1 196.1247 -0.93
197.1324 C15H17+ 1 197.1325 -0.44
198.1402 C15H18+ 1 198.1403 -0.36
199.1481 C15H19+ 1 199.1481 -0.29
209.1326 C16H17+ 1 209.1325 0.35
211.1481 C16H19+ 1 211.1481 -0.08
213.1638 C16H21+ 1 213.1638 0.2
223.1482 C17H19+ 1 223.1481 0.15
225.1637 C17H21+ 1 225.1638 -0.43
237.1636 C18H21+ 1 237.1638 -0.58
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
51.0227 17226.8 4
53.0386 7367.4 1
57.0699 12035 2
65.0385 203545 50
67.0542 1401653.5 347
69.0698 260613.1 64
71.0491 116803.4 28
77.0385 57846.1 14
78.0462 9004.8 2
79.0542 2301080.9 570
81.0699 2338562.9 580
83.0491 78070 19
83.0855 59306.1 14
91.0542 4026131 999
93.0698 1201630.6 298
95.0491 638610.3 158
95.0855 486721.2 120
97.0648 366850.7 91
103.0542 202148.9 50
105.0699 3107007.9 770
107.0855 439306.4 109
109.0648 92979.1 23
109.1011 47491.3 11
115.0542 559037.9 138
116.062 283768.1 70
117.0698 1503404.4 373
118.0777 60385 14
119.0855 951333 236
121.0651 9054.3 2
121.1011 147829.5 36
123.0804 37322 9
128.062 974730.3 241
129.0698 1833147.5 454
130.0777 565137.8 140
131.0855 1683553.4 417
132.0934 38332.4 9
133.1011 599130.3 148
135.1167 96723.5 23
141.0698 936952.6 232
142.0778 1578258.3 391
143.0855 1488786.1 369
144.0933 319975 79
145.1011 1226788.4 304
146.0728 17772.8 4
147.1168 283178.8 70
149.0961 15308.7 3
152.0624 20269.9 5
153.0698 392549.7 97
154.0776 263646.7 65
155.0855 1074741 266
156.0934 703752.7 174
157.1012 1276757.7 316
158.1091 96821.1 24
159.1168 443901.8 110
161.096 12429.8 3
165.07 66093.1 16
167.0855 669460.2 166
168.0933 406409.2 100
169.1011 889283.8 220
170.1089 154542.5 38
171.1167 703184.6 174
172.1245 86592.8 21
173.1324 160752.7 39
181.1011 363008.9 90
182.109 454319.8 112
183.1168 717286.2 177
184.1245 84184.7 20
185.1325 220735.5 54
195.117 130625.8 32
196.1245 115114.3 28
197.1324 306758.9 76
198.1402 217767.6 54
199.1481 16302.1 4
209.1326 110350.9 27
211.1481 60452.6 15
213.1638 101702.7 25
223.1482 136604.5 33
225.1637 16881.7 4
237.1636 10498.7 2
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