ACCESSION: MSBNK-UFZ-WANA227105070APH
RECORD_TITLE: Dydrogesterone; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-03di-0497000000-8ef97c1edd6810221e64
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
85.0649 C5H9O+ 1 85.0648 0.92
95.0857 C7H11+ 1 95.0855 2.13
97.0649 C6H9O+ 1 97.0648 0.71
105.07 C8H9+ 1 105.0699 0.86
107.0856 C8H11+ 1 107.0855 0.92
109.1013 C8H13+ 1 109.1012 1.05
119.0854 C9H11+ 1 119.0855 -1.07
121.0651 C8H9O+ 1 121.0648 2.3
121.1013 C9H13+ 1 121.1012 1.29
127.0757 C7H11O2+ 1 127.0754 3.06
131.0856 C10H11+ 1 131.0855 0.26
133.1015 C10H13+ 1 133.1012 2.54
135.1171 C10H15+ 1 135.1168 2.16
137.0966 C9H13O+ 1 137.0961 3.51
143.0859 C11H11+ 1 143.0855 2.58
145.1014 C11H13+ 1 145.1012 1.46
147.0807 C10H11O+ 1 147.0804 1.78
147.117 C11H15+ 1 147.1168 1.51
149.0962 C10H13O+ 1 149.0961 0.61
155.0855 C12H11+ 1 155.0855 -0.03
157.1014 C12H13+ 1 157.1012 1.43
159.1171 C12H15+ 1 159.1168 1.79
161.0962 C11H13O+ 1 161.0961 0.79
163.1122 C11H15O+ 1 163.1117 2.55
169.102 C13H13+ 1 169.1012 4.71
171.0807 C12H11O+ 1 171.0804 1.79
171.1171 C13H15+ 1 171.1168 1.47
173.0964 C12H13O+ 1 173.0961 1.7
173.1328 C13H17+ 1 173.1325 1.65
175.1122 C12H15O+ 1 175.1117 2.48
177.1276 C12H17O+ 1 177.1274 1.35
183.117 C14H15+ 1 183.1168 0.87
185.0965 C13H13O+ 1 185.0961 2.08
185.1326 C14H17+ 1 185.1325 0.8
187.112 C13H15O+ 1 187.1117 1.18
187.1484 C14H19+ 1 187.1481 1.38
189.1276 C13H17O+ 1 189.1274 0.94
191.1435 C13H19O+ 1 191.143 2.3
195.1176 C15H15+ 1 195.1168 4.03
197.133 C15H17+ 1 197.1325 2.46
199.112 C14H15O+ 1 199.1117 1.34
199.1479 C15H19+ 1 199.1481 -1.23
201.1277 C14H17O+ 1 201.1274 1.42
203.1439 C14H19O+ 1 203.143 4.21
207.1173 C16H15+ 1 207.1168 2.3
209.1326 C16H17+ 1 209.1325 0.48
211.1122 C15H15O+ 1 211.1117 2.13
211.1485 C16H19+ 1 211.1481 1.66
213.1276 C15H17O+ 1 213.1274 1.2
213.1646 C16H21+ 1 213.1638 3.95
215.1424 C15H19O+ 1 215.143 -2.84
215.1798 C16H23+ 1 215.1794 1.65
217.159 C15H21O+ 1 217.1587 1.54
221.133 C17H17+ 1 221.1325 2.52
225.1274 C16H17O+ 1 225.1274 0.23
225.1637 C17H21+ 1 225.1638 -0.42
227.1432 C16H19O+ 1 227.143 0.51
229.1589 C16H21O+ 1 229.1587 0.92
231.1745 C16H23O+ 1 231.1743 0.53
235.1491 C18H19+ 1 235.1481 4.32
237.1641 C18H21+ 1 237.1638 1.26
239.1431 C17H19O+ 1 239.143 0.21
243.1742 C17H23O+ 1 243.1743 -0.47
245.1908 C17H25O+ 1 245.19 3.47
251.1795 C19H23+ 1 251.1794 0.16
253.1595 C18H21O+ 1 253.1587 3.04
253.1953 C19H25+ 1 253.1951 1.02
255.1747 C18H23O+ 1 255.1743 1.3
267.1742 C19H23O+ 1 267.1743 -0.55
267.2107 C20H27+ 1 267.2107 -0.24
269.1903 C19H25O+ 1 269.19 1.16
271.2057 C19H27O+ 1 271.2056 0.26
277.1953 C21H25+ 1 277.1951 0.9
295.2059 C21H27O+ 1 295.2056 0.81
313.2163 C21H29O2+ 1 313.2162 0.19
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
85.0649 11707.7 55
95.0857 4212.5 19
97.0649 6705.6 31
105.07 1070.3 5
107.0856 1737.6 8
109.1013 2776.5 13
119.0854 1636.9 7
121.0651 2744.6 13
121.1013 3048.8 14
127.0757 1689.8 8
131.0856 2513.4 11
133.1015 3584.1 16
135.1171 2373.3 11
137.0966 2530.2 11
143.0859 2320 10
145.1014 2745.3 13
147.0807 2417.9 11
147.117 3035.9 14
149.0962 3019.5 14
155.0855 1990.3 9
157.1014 4223.2 20
159.1171 9980.9 47
161.0962 4940.5 23
163.1122 3695.2 17
169.102 1107.9 5
171.0807 5632.8 26
171.1171 6821.9 32
173.0964 10174.2 48
173.1328 2572.9 12
175.1122 5351.9 25
177.1276 6051.1 28
183.117 2833 13
185.0965 1784.7 8
185.1326 3343 15
187.112 2860.3 13
187.1484 3491.9 16
189.1276 3588.6 17
191.1435 1618.5 7
195.1176 1893.8 8
197.133 4483.5 21
199.112 10637.2 50
199.1479 2571.6 12
201.1277 3519.9 16
203.1439 2149.3 10
207.1173 1196.7 5
209.1326 1954.5 9
211.1122 1311.3 6
211.1485 8099.7 38
213.1276 3522.3 16
213.1646 2592.8 12
215.1424 1541.8 7
215.1798 1531.8 7
217.159 3511.3 16
221.133 3802 18
225.1274 5028.7 23
225.1637 3938.2 18
227.1432 1797.1 8
229.1589 12640.1 59
231.1745 2511.1 11
235.1491 2553.1 12
237.1641 9385.3 44
239.1431 8920.7 42
243.1742 2920 13
245.1908 4255.3 20
251.1795 4317.7 20
253.1595 2025.5 9
253.1953 18757.9 88
255.1747 13766.9 65
267.1742 3272.4 15
267.2107 3470.4 16
269.1903 13814.8 65
271.2057 13153 62
277.1953 12552.5 59
295.2059 84873.6 402
313.2163 210756.6 999
//
