ACCESSION: MSBNK-UFZ-WANA227103B085PH
RECORD_TITLE: Dydrogesterone; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Dydrogesterone
CH$NAME: (8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H28O2
CH$EXACT_MASS: 312.208930136
CH$SMILES: [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@@]12C
CH$IUPAC: InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1
CH$LINK: CAS
152-62-5
CH$LINK: CHEBI
31527
CH$LINK: KEGG
D01217
CH$LINK: PUBCHEM
CID:9051
CH$LINK: INCHIKEY
JGMOKGBVKVMRFX-HQZYFCCVSA-N
CH$LINK: CHEMSPIDER
8699
CH$LINK: COMPTOX
DTXSID1022974
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.022 min
MS$FOCUSED_ION: BASE_PEAK 313.2162
MS$FOCUSED_ION: PRECURSOR_M/Z 313.2162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14193134
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-03di-0029000000-bcfc79ff1c3a1c886d21
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
85.0646 C5H9O+ 1 85.0648 -1.95
97.0646 C6H9O+ 1 97.0648 -1.57
143.0861 C11H11+ 1 143.0855 3.86
159.1167 C12H15+ 1 159.1168 -0.6
171.0802 C12H11O+ 1 171.0804 -1.42
175.1115 C12H15O+ 1 175.1117 -1.18
197.1322 C15H17+ 1 197.1325 -1.49
199.1111 C14H15O+ 1 199.1117 -3.41
201.1276 C14H17O+ 1 201.1274 1.04
211.148 C16H19+ 1 211.1481 -0.58
213.1271 C15H17O+ 1 213.1274 -1.45
215.1803 C16H23+ 1 215.1794 4.21
217.1587 C15H21O+ 1 217.1587 0.21
225.1278 C16H17O+ 1 225.1274 1.86
229.1585 C16H21O+ 1 229.1587 -0.68
231.1735 C16H23O+ 1 231.1743 -3.7
237.163 C18H21+ 1 237.1638 -3.24
239.1425 C17H19O+ 1 239.143 -2.09
251.1787 C19H23+ 1 251.1794 -3
253.1944 C19H25+ 1 253.1951 -2.78
255.1742 C18H23O+ 1 255.1743 -0.49
267.2105 C20H27+ 1 267.2107 -0.81
269.1895 C19H25O+ 1 269.19 -1.78
271.2049 C19H27O+ 1 271.2056 -2.66
277.1947 C21H25+ 1 277.1951 -1.31
295.205 C21H27O+ 1 295.2056 -2.19
313.2154 C21H29O2+ 1 313.2162 -2.73
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
85.0646 5006.1 11
97.0646 1242.7 2
143.0861 953.5 2
159.1167 2404.1 5
171.0802 4002.2 9
175.1115 1804.4 4
197.1322 1321.2 3
199.1111 5362.3 12
201.1276 1174.9 2
211.148 2251.6 5
213.1271 1375.8 3
215.1803 1356.4 3
217.1587 1236.4 2
225.1278 1760.1 4
229.1585 4781.9 11
231.1735 1599.3 3
237.163 2727.5 6
239.1425 3472.2 8
251.1787 1390.2 3
253.1944 8679.1 20
255.1742 4476.1 10
267.2105 1204.1 2
269.1895 4085.3 9
271.2049 5807.7 13
277.1947 5861.8 13
295.205 68865.1 160
313.2154 427502.4 999
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