ACCESSION: MSBNK-UFZ-UF415102
RECORD_TITLE: Progesterone; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4151
CH$NAME: Progesterone
CH$NAME: (8S,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H30O2
CH$EXACT_MASS: 314.2246
CH$SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
CH$LINK: CAS
57-83-0
CH$LINK: CHEBI
17026
CH$LINK: KEGG
C00410
CH$LINK: LIPIDMAPS
LMST02030159
CH$LINK: PUBCHEM
CID:5994
CH$LINK: INCHIKEY
RJKFOVLPORLFTN-LEKSSAKUSA-N
CH$LINK: CHEMSPIDER
5773
CH$LINK: COMPTOX
DTXSID3022370
AC$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 80 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 26.182 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 315.2309
MS$FOCUSED_ION: PRECURSOR_M/Z 315.2319
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0a4j-8900000000-fc9280df2a7dee451abb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0383 C6H5+ 1 77.0386 -3.16
79.054 C6H7+ 1 79.0542 -2.71
81.0697 C6H9+ 1 81.0699 -2.77
83.049 C5H7O+ 1 83.0491 -1.99
85.065 C5H9O+ 1 85.0648 2.23
91.054 C7H7+ 1 91.0542 -2.3
93.0697 C7H9+ 1 93.0699 -2.15
95.0853 C7H11+ 1 95.0855 -2.16
97.0645 C6H9O+ 1 97.0648 -2.61
105.0696 C8H9+ 1 105.0699 -2.45
107.0853 C8H11+ 1 107.0855 -2.24
109.0645 C7H9O+ 1 109.0648 -2.67
111.0799 C7H11O+ 1 111.0804 -4.6
117.0695 C9H9+ 1 117.0699 -2.82
119.0853 C9H11+ 1 119.0855 -2.05
121.0644 C8H9O+ 1 121.0648 -3.51
121.101 C9H13+ 1 121.1012 -1.19
123.0802 C8H11O+ 1 123.0804 -2.15
131.0852 C10H11+ 1 131.0855 -2.57
133.101 C10H13+ 1 133.1012 -1.32
135.1164 C10H15+ 1 135.1168 -3.39
143.0852 C11H11+ 1 143.0855 -2.1
145.1009 C11H13+ 1 145.1012 -1.83
147.1167 C11H15+ 1 147.1168 -1.14
149.0962 C10H13O+ 1 149.0961 1.02
149.1326 C11H17+ 1 149.1325 0.96
155.0854 C12H11+ 1 155.0855 -0.91
157.1009 C12H13+ 1 157.1012 -1.76
159.1166 C12H15+ 1 159.1168 -1.15
163.1117 C11H15O+ 1 163.1117 -0.17
171.1166 C13H15+ 1 171.1168 -1.42
173.1322 C13H17+ 1 173.1325 -1.46
183.117 C14H15+ 1 183.1168 1
197.1324 C15H17+ 1 197.1325 -0.6
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
77.0383 156814.3 13
79.054 1758817.9 149
81.0697 1846910.4 157
83.049 407395.3 34
85.065 53444 4
91.054 744047.4 63
93.0697 771940.6 65
95.0853 917283.8 78
97.0645 10551743 897
105.0696 913184.3 77
107.0853 435116.6 37
109.0645 11742224 999
111.0799 59466.4 5
117.0695 235232.5 20
119.0853 614503.1 52
121.0644 176699.1 15
121.101 251458.9 21
123.0802 1825108.1 155
131.0852 495028.4 42
133.101 370435.6 31
135.1164 82215.3 6
143.0852 197453.4 16
145.1009 435778.5 37
147.1167 158117.2 13
149.0962 69486.5 5
149.1326 48717.1 4
155.0854 86686.2 7
157.1009 139541.7 11
159.1166 230791.8 19
163.1117 70841.1 6
171.1166 119931.1 10
173.1322 153734.5 13
183.117 52177.8 4
197.1324 61494.6 5
//
