ACCESSION: MSBNK-UFZ-WANA221303B085PH
RECORD_TITLE: Norgestrel; 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$NAME: Norgestrel
CH$NAME: (8R,9S,10R,13S,14S)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H28O2
CH$EXACT_MASS: 312.208930136
CH$SMILES: [H][C@@]12CCC(O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
CH$IUPAC: InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21?/m0/s1
CH$LINK: PUBCHEM
CID:16051930
CH$LINK: INCHIKEY
WWYNJERNGUHSAO-CULCCENASA-N
CH$LINK: CHEMSPIDER
10481953
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$CHROMATOGRAPHY: RETENTION_TIME 11.655 min
MS$FOCUSED_ION: BASE_PEAK 313.2161
MS$FOCUSED_ION: PRECURSOR_M/Z 313.2162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5937474.5
MS$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$SPLASH: splash10-03di-0009000000-8dc84295923409ad1681
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
95.0855 C7H11+ 1 95.0855 0.21
107.0489 C7H7O+ 1 107.0491 -2.35
109.0643 C7H9O+ 1 109.0648 -4.68
119.0852 C9H11+ 1 119.0855 -2.61
125.0958 C8H13O+ 1 125.0961 -2.45
131.0852 C10H11+ 1 131.0855 -2.42
133.1012 C10H13+ 1 133.1012 -0.09
135.1165 C10H15+ 1 135.1168 -2.47
145.1007 C11H13+ 1 145.1012 -3.28
157.1009 C12H13+ 1 157.1012 -2.07
159.1161 C12H15+ 1 159.1168 -4.53
163.1113 C11H15O+ 1 163.1117 -2.59
183.1165 C14H15+ 1 183.1168 -1.63
185.1319 C14H17+ 1 185.1325 -3.16
187.1477 C14H19+ 1 187.1481 -2.45
189.1271 C13H17O+ 1 189.1274 -1.8
199.1471 C15H19+ 1 199.1481 -4.91
203.1426 C14H19O+ 1 203.143 -2.1
209.132 C16H17+ 1 209.1325 -2.07
213.1265 C15H17O+ 1 213.1274 -4.24
237.1634 C18H21+ 1 237.1638 -1.5
239.1422 C17H19O+ 1 239.143 -3.62
241.158 C17H21O+ 1 241.1587 -2.95
245.1893 C17H25O+ 1 245.19 -2.63
253.1582 C18H21O+ 1 253.1587 -1.96
255.1738 C18H23O+ 1 255.1743 -2.05
277.1948 C21H25+ 1 277.1951 -0.87
295.2048 C21H27O+ 1 295.2056 -2.81
313.2152 C21H29O2+ 1 313.2162 -3.22
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
95.0855 5003.8 2
107.0489 2823.3 1
109.0643 12396.2 5
119.0852 4565 2
125.0958 6290 2
131.0852 6051.5 2
133.1012 10846.3 4
135.1165 3273 1
145.1007 3810.4 1
157.1009 5532.6 2
159.1161 8537.7 3
163.1113 6208.4 2
183.1165 6585.4 2
185.1319 9980.8 4
187.1477 7442 3
189.1271 6427.4 2
199.1471 7287.4 3
203.1426 3170 1
209.132 3581.2 1
213.1265 3899 1
237.1634 8735.8 3
239.1422 4977.1 2
241.158 4125.2 1
245.1893 52349 23
253.1582 3714.1 1
255.1738 2949 1
277.1948 12667.7 5
295.2048 65944.4 30
313.2152 2194195.8 999
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