ACCESSION: MSBNK-UFZ-UF415101
RECORD_TITLE: Progesterone; LC-ESI-ITFT; MS2; CE: 55; 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 55 (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-5900000000-8a409fe2508f58822f8a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0384 C6H5+ 1 77.0386 -2.46
79.0541 C6H7+ 1 79.0542 -2.04
81.0697 C6H9+ 1 81.0699 -1.92
83.049 C5H7O+ 1 83.0491 -2.26
85.0646 C5H9O+ 1 85.0648 -2.16
91.0541 C7H7+ 1 91.0542 -1.21
93.0697 C7H9+ 1 93.0699 -1.74
95.0854 C7H11+ 1 95.0855 -1.68
97.0646 C6H9O+ 1 97.0648 -2.38
105.0697 C8H9+ 1 105.0699 -1.79
107.0853 C8H11+ 1 107.0855 -1.89
109.0645 C7H9O+ 1 109.0648 -2.39
111.0804 C7H11O+ 1 111.0804 -0.41
117.0698 C9H9+ 1 117.0699 -0.34
119.0853 C9H11+ 1 119.0855 -1.6
121.0645 C8H9O+ 1 121.0648 -2.38
121.1009 C9H13+ 1 121.1012 -2.2
123.0802 C8H11O+ 1 123.0804 -2.02
131.0853 C10H11+ 1 131.0855 -2.11
133.101 C10H13+ 1 133.1012 -1.55
135.1166 C10H15+ 1 135.1168 -1.58
137.0959 C9H13O+ 1 137.0961 -1.34
143.0852 C11H11+ 1 143.0855 -2.21
145.101 C11H13+ 1 145.1012 -1.4
147.1166 C11H15+ 1 147.1168 -1.66
149.0959 C10H13O+ 1 149.0961 -1.54
149.1321 C11H17+ 1 149.1325 -2.22
151.1118 C10H15O+ 1 151.1117 0.52
155.0858 C12H11+ 1 155.0855 2.04
157.101 C12H13+ 1 157.1012 -0.89
159.1166 C12H15+ 1 159.1168 -1.15
161.1322 C12H17+ 1 161.1325 -1.58
163.1115 C11H15O+ 1 163.1117 -1.2
163.148 C12H19+ 1 163.1481 -0.5
165.1269 C11H17O+ 1 165.1274 -3.27
169.1006 C13H13+ 1 169.1012 -3.28
171.1164 C13H15+ 1 171.1168 -2.22
173.1323 C13H17+ 1 173.1325 -1.28
175.1118 C12H15O+ 1 175.1117 0.12
175.1479 C13H19+ 1 175.1481 -1.41
177.1271 C12H17O+ 1 177.1274 -1.57
183.1165 C14H15+ 1 183.1168 -1.66
185.1322 C14H17+ 1 185.1325 -1.29
187.1114 C13H15O+ 1 187.1117 -1.61
187.1477 C14H19+ 1 187.1481 -2.47
189.1274 C13H17O+ 1 189.1274 -0.2
189.1629 C14H21+ 1 189.1638 -4.6
191.143 C13H19O+ 1 191.143 -0.41
197.1321 C15H17+ 1 197.1325 -1.76
199.1479 C15H19+ 1 199.1481 -1.25
201.1637 C15H21+ 1 201.1638 -0.59
209.1322 C16H17+ 1 209.1325 -1.13
211.1473 C16H19+ 1 211.1481 -4.05
213.1639 C16H21+ 1 213.1638 0.61
215.1421 C15H19O+ 1 215.143 -4.28
215.1788 C16H23+ 1 215.1794 -2.97
223.1474 C17H19+ 1 223.1481 -3.4
227.179 C17H23+ 1 227.1794 -1.93
229.1592 C16H21O+ 1 229.1587 2.09
237.1646 C18H21+ 1 237.1638 3.47
239.1789 C18H23+ 1 239.1794 -2.07
241.1577 C17H21O+ 1 241.1587 -4.18
253.1947 C19H25+ 1 253.1951 -1.57
255.2105 C19H27+ 1 255.2107 -0.85
257.1892 C18H25O+ 1 257.19 -3.07
273.221 C19H29O+ 1 273.2213 -1.07
279.2103 C21H27+ 1 279.2107 -1.55
297.2209 C21H29O+ 1 297.2213 -1.21
315.2315 C21H31O2+ 1 315.2319 -1.19
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
77.0384 50135.7 3
79.0541 472224.1 30
81.0697 638043.6 41
83.049 455112.3 29
85.0646 235933.2 15
91.0541 200501 13
93.0697 445140.9 29
95.0854 708785.8 46
97.0646 13833570 902
105.0697 423787.8 27
107.0853 454326.9 29
109.0645 15321175 999
111.0804 85498 5
117.0698 120952.4 7
119.0853 567521.9 37
121.0645 136806 8
121.1009 533391.9 34
123.0802 1959317.2 127
131.0853 439114.2 28
133.101 610590.1 39
135.1166 290161.2 18
137.0959 270007.8 17
143.0852 121112.9 7
145.101 595286.2 38
147.1166 573976.7 37
149.0959 164860.9 10
149.1321 184056.7 12
151.1118 54972.4 3
155.0858 50894.8 3
157.101 213441.4 13
159.1166 611442.6 39
161.1322 363145.6 23
163.1115 320126.8 20
163.148 91243.8 5
165.1269 35499.2 2
169.1006 90576.6 5
171.1164 297152.5 19
173.1323 553678.4 36
175.1118 64268.4 4
175.1479 162218.3 10
177.1271 315186 20
183.1165 140929.2 9
185.1322 174751.7 11
187.1114 44927.7 2
187.1477 264136.2 17
189.1274 118921 7
189.1629 90708.3 5
191.143 69456.8 4
197.1321 124136.4 8
199.1479 229341.3 14
201.1637 161443.9 10
209.1322 49937.2 3
211.1473 64656.9 4
213.1639 217146.9 14
215.1421 63836 4
215.1788 162665.5 10
223.1474 82713.7 5
227.179 114701.6 7
229.1592 40684.6 2
237.1646 32817.5 2
239.1789 245472.1 16
241.1577 57830.3 3
253.1947 126314.1 8
255.2105 253801.3 16
257.1892 36330 2
273.221 47709 3
279.2103 151062.7 9
297.2209 318180.1 20
315.2315 86966.1 5
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