ACCESSION: MSBNK-UFZ-UF415103
RECORD_TITLE: Progesterone; LC-ESI-ITFT; MS2; CE: 35; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (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: splash10-0002-0290000000-0f9dd31ff254325dd522
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0539 C7H7+ 1 91.0542 -3.06
93.0698 C7H9+ 1 93.0699 -0.51
95.0852 C7H11+ 1 95.0855 -3.61
97.0646 C6H9O+ 1 97.0648 -2.14
105.0697 C8H9+ 1 105.0699 -2.01
107.0851 C8H11+ 1 107.0855 -4.02
109.0645 C7H9O+ 1 109.0648 -2.32
119.0853 C9H11+ 1 119.0855 -1.99
121.1011 C9H13+ 1 121.1012 -0.94
123.0803 C8H11O+ 1 123.0804 -1.53
131.0853 C10H11+ 1 131.0855 -1.41
133.101 C10H13+ 1 133.1012 -1.21
135.1166 C10H15+ 1 135.1168 -1.58
137.0958 C9H13O+ 1 137.0961 -1.9
143.0851 C11H11+ 1 143.0855 -2.85
145.101 C11H13+ 1 145.1012 -1.09
147.1166 C11H15+ 1 147.1168 -1.76
149.0961 C10H13O+ 1 149.0961 0.09
149.1319 C11H17+ 1 149.1325 -3.65
151.1116 C10H15O+ 1 151.1117 -0.79
155.0852 C12H11+ 1 155.0855 -1.8
157.1009 C12H13+ 1 157.1012 -1.96
159.1166 C12H15+ 1 159.1168 -1.72
161.1323 C12H17+ 1 161.1325 -0.82
163.1115 C11H15O+ 1 163.1117 -1.29
163.1485 C12H19+ 1 163.1481 2.21
165.1269 C11H17O+ 1 165.1274 -2.81
169.101 C13H13+ 1 169.1012 -0.84
171.1166 C13H15+ 1 171.1168 -1.24
173.0952 C12H13O+ 1 173.0961 -4.93
173.1322 C13H17+ 1 173.1325 -1.46
175.1115 C12H15O+ 1 175.1117 -1.62
175.1481 C13H19+ 1 175.1481 -0.28
177.127 C12H17O+ 1 177.1274 -2.44
179.1433 C12H19O+ 1 179.143 1.37
183.1165 C14H15+ 1 183.1168 -2
185.1323 C14H17+ 1 185.1325 -0.79
187.1115 C13H15O+ 1 187.1117 -1.12
187.148 C14H19+ 1 187.1481 -0.92
189.1271 C13H17O+ 1 189.1274 -1.57
189.1636 C14H21+ 1 189.1638 -1.05
191.1428 C13H19O+ 1 191.143 -1.13
195.1165 C15H15+ 1 195.1168 -1.89
197.1322 C15H17+ 1 197.1325 -1.61
199.1479 C15H19+ 1 199.1481 -0.94
201.1274 C14H17O+ 1 201.1274 0.06
201.1636 C15H21+ 1 201.1638 -1.12
203.1429 C14H19O+ 1 203.143 -0.73
205.1588 C14H21O+ 1 205.1587 0.52
207.1745 C14H23O+ 1 207.1743 0.63
209.1322 C16H17+ 1 209.1325 -1.42
211.148 C16H19+ 1 211.1481 -0.72
213.1272 C15H17O+ 1 213.1274 -0.92
213.1634 C16H21+ 1 213.1638 -1.75
215.1427 C15H19O+ 1 215.143 -1.59
215.1791 C16H23+ 1 215.1794 -1.7
217.1581 C15H21O+ 1 217.1587 -2.59
219.1738 C15H23O+ 1 219.1743 -2.59
223.1478 C17H19+ 1 223.1481 -1.35
225.1635 C17H21+ 1 225.1638 -1.03
227.1429 C16H19O+ 1 227.143 -0.61
227.1791 C17H23+ 1 227.1794 -1.46
229.1584 C16H21O+ 1 229.1587 -1.37
231.1743 C16H23O+ 1 231.1743 -0.34
233.1896 C16H25O+ 1 233.19 -1.48
237.1635 C18H21+ 1 237.1638 -1.29
239.1791 C18H23+ 1 239.1794 -1.56
241.1584 C17H21O+ 1 241.1587 -1.14
245.1896 C17H25O+ 1 245.19 -1.59
251.1793 C19H23+ 1 251.1794 -0.35
253.1949 C19H25+ 1 253.1951 -0.84
255.174 C18H23O+ 1 255.1743 -1.35
255.2103 C19H27+ 1 255.2107 -1.62
257.1897 C18H25O+ 1 257.19 -1.05
269.1899 C19H25O+ 1 269.19 -0.39
269.2259 C20H29+ 1 269.2264 -1.89
271.2054 C19H27O+ 1 271.2056 -0.84
273.2211 C19H29O+ 1 273.2213 -0.85
279.2103 C21H27+ 1 279.2107 -1.55
297.2209 C21H29O+ 1 297.2213 -1.21
315.2316 C21H31O2+ 1 315.2319 -0.8
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
91.0539 90747.3 4
93.0698 62339.1 2
95.0852 137022.3 6
97.0646 5340956 248
105.0697 151635.3 7
107.0851 107693.7 5
109.0645 3207637 148
119.0853 275655.8 12
121.1011 229529.8 10
123.0803 675053.6 31
131.0853 324748.7 15
133.101 265432 12
135.1166 256886.7 11
137.0958 134267 6
143.0851 188025.1 8
145.101 620288.3 28
147.1166 390869.5 18
149.0961 72406.4 3
149.1319 131778.8 6
151.1116 62863.1 2
155.0852 112402.4 5
157.1009 391465.2 18
159.1166 803673.9 37
161.1323 239062.3 11
163.1115 320940.1 14
163.1485 58846.9 2
165.1269 132325.3 6
169.101 185701.3 8
171.1166 584048.1 27
173.0952 71088.4 3
173.1322 712983 33
175.1115 122498.2 5
175.1481 260088.6 12
177.127 418352.1 19
179.1433 107129.5 4
183.1165 421893.2 19
185.1323 495257.8 23
187.1115 427286.8 19
187.148 297377.9 13
189.1271 601292.6 27
189.1636 269271.3 12
191.1428 291709.1 13
195.1165 196945.9 9
197.1322 704289.6 32
199.1479 433534.2 20
201.1274 294279.7 13
201.1636 1172261.4 54
203.1429 269029.8 12
205.1588 67665.5 3
207.1745 96532 4
209.1322 646457.1 30
211.148 399674.2 18
213.1272 165321.5 7
213.1634 941124.1 43
215.1427 1364609.4 63
215.1791 2273138 105
217.1581 178538.7 8
219.1738 438657.3 20
223.1478 1558533 72
225.1635 290377.9 13
227.1429 404732.9 18
227.1791 802794 37
229.1584 1161697.6 53
231.1743 163019.7 7
233.1896 799436.1 37
237.1635 694369 32
239.1791 2522876 117
241.1584 1421271.8 66
245.1896 961072.8 44
251.1793 388611.2 18
253.1949 1785665.4 82
255.174 549902.1 25
255.2103 2880795.5 133
257.1897 375766.9 17
269.1899 488613.5 22
269.2259 425096.6 19
271.2054 383204.5 17
273.2211 1908612.5 88
279.2103 9061188 420
297.2209 21510940 999
315.2316 1487259.9 69
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