ACCESSION: MSBNK-Eawag-EQ308503
RECORD_TITLE: Dehydroepiandrosterone (DHEA); LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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: splash10-08gj-1930000000-309dc082cc36ec9dcd8c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0384 C4H5+ 1 53.0386 -3.71
65.0385 C5H5+ 1 65.0386 -0.56
67.0542 C5H7+ 1 67.0542 -0.55
69.0698 C5H9+ 1 69.0699 -0.53
71.0491 C4H7O+ 1 71.0491 -0.58
71.0855 C5H11+ 1 71.0855 0.05
77.0383 C6H5+ 1 77.0386 -3.07
79.0542 C6H7+ 1 79.0542 -0.21
81.0699 C6H9+ 1 81.0699 -0.33
83.0491 C5H7O+ 1 83.0491 -0.74
83.0855 C6H11+ 1 83.0855 -0.44
85.0647 C5H9O+ 1 85.0648 -1.07
91.0542 C7H7+ 1 91.0542 -0.73
93.0698 C7H9+ 1 93.0699 -0.5
95.0491 C6H7O+ 1 95.0491 -0.54
95.0855 C7H11+ 1 95.0855 -0.28
97.0648 C6H9O+ 1 97.0648 -0.32
99.0804 C6H11O+ 1 99.0804 0.09
103.0543 C8H7+ 1 103.0542 1
105.0699 C8H9+ 1 105.0699 -0.06
107.0855 C8H11+ 1 107.0855 0.03
109.0648 C7H9O+ 1 109.0648 0.08
109.1012 C8H13+ 1 109.1012 0.03
111.0804 C7H11O+ 1 111.0804 -0.64
115.054 C9H7+ 1 115.0542 -2.06
117.0698 C9H9+ 1 117.0699 -0.4
119.0855 C9H11+ 1 119.0855 -0.39
121.0648 C8H9O+ 1 121.0648 0.32
121.1011 C9H13+ 1 121.1012 -0.47
123.0803 C8H11O+ 1 123.0804 -0.74
123.1166 C9H15+ 1 123.1168 -1.84
125.0957 C8H13O+ 1 125.0961 -2.97
128.062 C10H8+ 1 128.0621 -0.25
129.0699 C10H9+ 1 129.0699 0.03
130.0777 C10H10+ 1 130.0777 -0.17
131.0855 C10H11+ 1 131.0855 -0.05
133.1011 C10H13+ 1 133.1012 -0.2
135.1168 C10H15+ 1 135.1168 -0.42
137.096 C9H13O+ 1 137.0961 -0.59
139.1117 C9H15O+ 1 139.1117 -0.59
141.0699 C11H9+ 1 141.0699 -0.12
142.0777 C11H10+ 1 142.0777 0.2
143.0856 C11H11+ 1 143.0855 0.16
144.0937 C11H12+ 1 144.0934 2.35
145.1012 C11H13+ 1 145.1012 -0.12
147.1168 C11H15+ 1 147.1168 -0.11
149.096 C10H13O+ 1 149.0961 -0.55
149.1326 C11H17+ 1 149.1325 0.96
151.1117 C10H15O+ 1 151.1117 -0.47
155.0855 C12H11+ 1 155.0855 -0.43
156.0936 C12H12+ 1 156.0934 1.72
157.1012 C12H13+ 1 157.1012 0.02
158.109 C12H14+ 1 158.109 -0.2
159.1168 C12H15+ 1 159.1168 -0.29
161.0961 C11H13O+ 1 161.0961 0.36
161.1325 C12H17+ 1 161.1325 -0.04
163.1116 C11H15O+ 1 163.1117 -0.75
167.0854 C13H11+ 1 167.0855 -0.88
168.0936 C13H12+ 1 168.0934 1.66
169.1011 C13H13+ 1 169.1012 -0.34
170.1092 C13H14+ 1 170.109 1.16
171.1167 C13H15+ 1 171.1168 -0.45
172.1241 C13H16+ 1 172.1247 -3.15
173.1324 C13H17+ 1 173.1325 -0.21
175.1117 C12H15O+ 1 175.1117 -0.41
175.1481 C13H19+ 1 175.1481 -0.33
177.1273 C12H17O+ 1 177.1274 -0.4
181.1015 C14H13+ 1 181.1012 1.95
182.1092 C14H14+ 1 182.109 0.98
183.1169 C14H15+ 1 183.1168 0.29
184.1243 C14H16+ 1 184.1247 -1.69
185.1325 C14H17+ 1 185.1325 0.02
186.1401 C14H18+ 1 186.1403 -0.87
187.1482 C14H19+ 1 187.1481 0.5
189.1277 C13H17O+ 1 189.1274 1.68
189.1635 C14H21+ 1 189.1638 -1.2
191.1434 C13H19O+ 1 191.143 1.82
195.1165 C15H15+ 1 195.1168 -1.62
196.1246 C15H16+ 1 196.1247 -0.16
197.1324 C15H17+ 1 197.1325 -0.39
198.1402 C15H18+ 1 198.1403 -0.41
199.1481 C15H19+ 1 199.1481 -0.19
201.1272 C14H17O+ 1 201.1274 -0.85
201.1637 C15H21+ 1 201.1638 -0.48
203.143 C14H19O+ 1 203.143 -0.11
209.1324 C16H17+ 1 209.1325 -0.56
210.1403 C16H18+ 1 210.1403 0.13
211.1481 C16H19+ 1 211.1481 0.11
212.1563 C16H20+ 1 212.156 1.73
213.1637 C16H21+ 1 213.1638 -0.27
215.1431 C15H19O+ 1 215.143 0.5
223.1483 C17H19+ 1 223.1481 0.82
224.1561 C17H20+ 1 224.156 0.48
225.1637 C17H21+ 1 225.1638 -0.34
227.1792 C17H23+ 1 227.1794 -1.18
229.1587 C16H21O+ 1 229.1587 0.17
229.195 C17H25+ 1 229.1951 -0.21
231.1743 C16H23O+ 1 231.1743 -0.18
237.1629 C18H21+ 1 237.1638 -3.82
238.1715 C18H22+ 1 238.1716 -0.47
251.1789 C19H23+ 1 251.1794 -2.1
253.195 C19H25+ 1 253.1951 -0.19
271.2056 C19H27O+ 1 271.2056 -0.12
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
53.0384 9609.5 1
65.0385 9750.6 1
67.0542 530138.4 71
69.0698 278122.8 37
71.0491 165342.4 22
71.0855 9387.9 1
77.0383 18727.5 2
79.0542 485077.9 65
81.0699 2158069.5 290
83.0491 137283.8 18
83.0855 278248.3 37
85.0647 73509.4 9
91.0542 716581.9 96
93.0698 801578 107
95.0491 54840.8 7
95.0855 746193.6 100
97.0648 785754.8 105
99.0804 45133.4 6
103.0543 8331 1
105.0699 1092916.4 146
107.0855 864787.8 116
109.0648 85963.8 11
109.1012 331710.3 44
111.0804 59556.8 8
115.054 48572 6
117.0698 544814.8 73
119.0855 849771.6 114
121.0648 44226.7 5
121.1011 619817.3 83
123.0803 114292.8 15
123.1166 72717 9
125.0957 21010 2
128.062 79214.4 10
129.0699 358997.1 48
130.0777 21353.8 2
131.0855 1505916.6 202
133.1011 2703377.9 363
135.1168 1108207.6 148
137.096 100214.2 13
139.1117 12931.1 1
141.0699 238611.5 32
142.0777 96475.5 12
143.0856 865996.8 116
144.0937 20183.1 2
145.1012 2625963.1 353
147.1168 1255521.5 168
149.096 84641.9 11
149.1326 113289.6 15
151.1117 138802.6 18
155.0855 573376.2 77
156.0936 86620 11
157.1012 2747999.5 369
158.109 16450 2
159.1168 2320031.8 311
161.0961 112513.3 15
161.1325 197255.5 26
163.1116 295851.8 39
167.0854 15953.9 2
168.0936 67589.2 9
169.1011 768387.5 103
170.1092 22224.7 2
171.1167 2345656.3 315
172.1241 10024.3 1
173.1324 1072900.2 144
175.1117 162572.9 21
175.1481 147207.5 19
177.1273 66223.8 8
181.1015 26365.4 3
182.1092 219729.6 29
183.1169 1330140.9 178
184.1243 92201.4 12
185.1325 1072667.9 144
186.1401 55817.1 7
187.1482 215108.8 28
189.1277 64897.1 8
189.1635 94595.8 12
191.1434 15991.3 2
195.1165 47022.4 6
196.1246 110751.6 14
197.1324 3650469.1 490
198.1402 228465.2 30
199.1481 177514.3 23
201.1272 18399.5 2
201.1637 210074.3 28
203.143 40140.9 5
209.1324 63306.3 8
210.1403 19363.7 2
211.1481 1410290 189
212.1563 64283.7 8
213.1637 7430606.7 999
215.1431 118129.2 15
223.1483 64660.6 8
224.1561 146644.7 19
225.1637 957422.1 128
227.1792 99802.4 13
229.1587 220929.1 29
229.195 14501 1
231.1743 508011.6 68
237.1629 10705.5 1
238.1715 218883.9 29
251.1789 14392.7 1
253.195 2555273.2 343
271.2056 439364.6 59
//
