ACCESSION: MSBNK-UFZ-WANA022113D9F1PH
RECORD_TITLE: Progesterone; LC-ESI-ITFT; MS2; CE: 50%; 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$NAME: Progesterone
CH$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$EXACT_MASS: 314.2245802
CH$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
D00066
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 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330
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 12.394 min
MS$FOCUSED_ION: BASE_PEAK 315.232
MS$FOCUSED_ION: PRECURSOR_M/Z 315.2319
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18422266
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: splash10-052b-6910000000-4114d995bb7124f345c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.054 C5H7+ 1 67.0542 -3.95
69.0696 C5H9+ 1 69.0699 -3.94
79.054 C6H7+ 1 79.0542 -3.21
81.0696 C6H9+ 1 81.0699 -2.9
83.0489 C5H7O+ 1 83.0491 -2.88
85.0646 C5H9O+ 1 85.0648 -2.8
91.0542 C7H7+ 1 91.0542 -0.05
93.0697 C7H9+ 1 93.0699 -2.2
95.0853 C7H11+ 1 95.0855 -2.18
97.0646 C6H9O+ 1 97.0648 -2.39
105.0696 C8H9+ 1 105.0699 -2.17
107.0853 C8H11+ 1 107.0855 -2
109.0645 C7H9O+ 1 109.0648 -2.73
111.08 C7H11O+ 1 111.0804 -3.91
117.0698 C9H9+ 1 117.0699 -1.06
119.0852 C9H11+ 1 119.0855 -3.02
121.0644 C8H9O+ 1 121.0648 -2.9
121.1008 C9H13+ 1 121.1012 -2.79
123.0801 C8H11O+ 1 123.0804 -2.74
131.0853 C10H11+ 1 131.0855 -2.07
133.1009 C10H13+ 1 133.1012 -2.38
135.0802 C9H11O+ 1 135.0804 -1.72
135.1165 C10H15+ 1 135.1168 -2.23
137.0957 C9H13O+ 1 137.0961 -2.93
137.1318 C10H17+ 1 137.1325 -4.88
143.0852 C11H11+ 1 143.0855 -2.16
145.1009 C11H13+ 1 145.1012 -2.13
147.1165 C11H15+ 1 147.1168 -2.32
149.0958 C10H13O+ 1 149.0961 -1.82
149.1321 C11H17+ 1 149.1325 -2.7
151.1114 C10H15O+ 1 151.1117 -2.01
157.1008 C12H13+ 1 157.1012 -2.53
159.1164 C12H15+ 1 159.1168 -2.51
161.132 C12H17+ 1 161.1325 -2.68
163.1113 C11H15O+ 1 163.1117 -2.51
163.1477 C12H19+ 1 163.1481 -2.56
165.1272 C11H17O+ 1 165.1274 -1.1
169.1016 C13H13+ 1 169.1012 2.3
171.1166 C13H15+ 1 171.1168 -1.47
173.1322 C13H17+ 1 173.1325 -1.88
175.1112 C12H15O+ 1 175.1117 -3.19
175.1476 C13H19+ 1 175.1481 -3.15
177.127 C12H17O+ 1 177.1274 -2.45
179.1422 C12H19O+ 1 179.143 -4.79
183.1162 C14H15+ 1 183.1168 -3.63
185.132 C14H17+ 1 185.1325 -2.74
187.1116 C13H15O+ 1 187.1117 -0.69
187.1479 C14H19+ 1 187.1481 -1.38
189.1271 C13H17O+ 1 189.1274 -1.46
189.1634 C14H21+ 1 189.1638 -1.91
191.1427 C13H19O+ 1 191.143 -1.82
197.132 C15H17+ 1 197.1325 -2.45
199.1475 C15H19+ 1 199.1481 -3.17
201.1631 C15H21+ 1 201.1638 -3.49
203.1427 C14H19O+ 1 203.143 -1.51
209.1318 C16H17+ 1 209.1325 -3.19
211.1472 C16H19+ 1 211.1481 -4.59
213.1633 C16H21+ 1 213.1638 -2.23
215.1427 C15H19O+ 1 215.143 -1.72
215.1791 C16H23+ 1 215.1794 -1.48
223.1476 C17H19+ 1 223.1481 -2.18
227.1434 C16H19O+ 1 227.143 1.49
227.1789 C17H23+ 1 227.1794 -2.11
233.1905 C16H25O+ 1 233.19 2.35
237.1633 C18H21+ 1 237.1638 -1.95
239.1788 C18H23+ 1 239.1794 -2.49
245.1896 C17H25O+ 1 245.19 -1.72
251.1798 C19H23+ 1 251.1794 1.36
253.1945 C19H25+ 1 253.1951 -2.13
255.1734 C18H23O+ 1 255.1743 -3.8
255.2103 C19H27+ 1 255.2107 -1.74
257.1891 C18H25O+ 1 257.19 -3.52
273.2209 C19H29O+ 1 273.2213 -1.42
279.2102 C21H27+ 1 279.2107 -2.05
297.2207 C21H29O+ 1 297.2213 -2.14
315.2309 C21H31O2+ 1 315.2319 -2.9
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
67.054 4052.9 6
69.0696 1904.3 2
79.054 7839.5 12
81.0696 18773.2 29
83.0489 24039.7 37
85.0646 21605.3 33
91.0542 2610.7 4
93.0697 13775.5 21
95.0853 29160.8 45
97.0646 643124.5 999
105.0696 11073.8 17
107.0853 19563.7 30
109.0645 590452 917
111.08 2046.6 3
117.0698 2376.2 3
119.0852 16834.8 26
121.0644 5299.8 8
121.1008 20099.2 31
123.0801 70650.3 109
131.0853 11909.2 18
133.1009 20959.9 32
135.0802 2903.5 4
135.1165 9936 15
137.0957 14546.2 22
137.1318 1834.7 2
143.0852 3128.9 4
145.1009 21905.2 34
147.1165 23746.2 36
149.0958 4367 6
149.1321 8693.3 13
151.1114 4010.6 6
157.1008 7160.2 11
159.1164 25889.1 40
161.132 14713.2 22
163.1113 16552.4 25
163.1477 4339.7 6
165.1272 1689.2 2
169.1016 1781.6 2
171.1166 13048.7 20
173.1322 23631 36
175.1112 3228.4 5
175.1476 7286.6 11
177.127 16717.4 25
179.1422 1373.2 2
183.1162 5008.9 7
185.132 8833.9 13
187.1116 2431.1 3
187.1479 10873.7 16
189.1271 7913.2 12
189.1634 4648.8 7
191.1427 5182.6 8
197.132 5544.9 8
199.1475 8626.9 13
201.1631 9006.9 13
203.1427 1648 2
209.1318 2156.4 3
211.1472 3535.2 5
213.1633 9409.9 14
215.1427 3176 4
215.1791 9757.5 15
223.1476 5441 8
227.1434 2183.1 3
227.1789 5662.8 8
233.1905 1520.3 2
237.1633 1903.2 2
239.1788 11677.2 18
245.1896 2948.9 4
251.1798 1327.6 2
253.1945 5758.3 8
255.1734 2434.8 3
255.2103 15610 24
257.1891 3566.5 5
273.2209 5023.2 7
279.2102 11277.6 17
297.2207 20283.6 31
315.2309 15782.6 24
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