ACCESSION: MSBNK-Eawag-EQ325503
RECORD_TITLE: Progesterone; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Vogler B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3255
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$EXACT_MASS: 314.22458
CH$SMILES: O=C4\C=C2/[C@]([C@H]1CC[C@@]3([C@@H](C(=O)C)CC[C@H]3[C@@H]1CC2)C)(C)CC4
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$LINK: HMDB
HMDB01830
CH$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: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 315.232
MS$FOCUSED_ION: PRECURSOR_M/Z 315.2319
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-052b-6910000000-5e26497eb2d0150a30ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 1 67.0542 0.8
69.0335 C4H5O+ 1 69.0335 0.42
69.0699 C5H9+ 1 69.0699 0.19
71.0492 C4H7O+ 1 71.0491 0.83
79.0543 C6H7+ 1 79.0542 0.42
81.0699 C6H9+ 1 81.0699 0.29
83.0492 C5H7O+ 1 83.0491 0.47
83.0855 C6H11+ 1 83.0855 0.16
85.0649 C5H9O+ 1 85.0648 0.69
91.0542 C7H7+ 1 91.0542 -0.73
93.0699 C7H9+ 1 93.0699 0.36
95.0492 C6H7O+ 1 95.0491 0.3
95.0855 C7H11+ 1 95.0855 -0.07
97.0649 C6H9O+ 1 97.0648 0.6
99.0805 C6H11O+ 1 99.0804 0.59
105.0699 C8H9+ 1 105.0699 0.41
107.0491 C7H7O+ 1 107.0491 -0.01
107.0856 C8H11+ 1 107.0855 0.4
109.0648 C7H9O+ 1 109.0648 0.26
111.0805 C7H11O+ 1 111.0804 0.17
117.0699 C9H9+ 1 117.0699 0.46
119.0856 C9H11+ 1 119.0855 0.53
121.0648 C8H9O+ 1 121.0648 0.32
121.1012 C9H13+ 1 121.1012 0.03
123.0804 C8H11O+ 1 123.0804 -0.09
123.1167 C9H15+ 1 123.1168 -0.71
125.0961 C8H13O+ 1 125.0961 0.23
129.0702 C10H9+ 1 129.0699 2.12
131.0856 C10H11+ 1 131.0855 0.71
133.1013 C10H13+ 1 133.1012 0.62
135.0806 C9H11O+ 1 135.0804 1.54
135.1168 C10H15+ 1 135.1168 -0.05
137.0962 C9H13O+ 1 137.0961 0.65
137.1325 C10H17+ 1 137.1325 0.1
143.0857 C11H11+ 1 143.0855 1
145.1012 C11H13+ 1 145.1012 0.3
147.0805 C10H11O+ 1 147.0804 0.47
147.1169 C11H15+ 1 147.1168 0.22
149.0962 C10H13O+ 1 149.0961 0.46
149.1326 C11H17+ 1 149.1325 0.89
151.1118 C10H15O+ 1 151.1117 0.32
155.0855 C12H11+ 1 155.0855 -0.11
157.1012 C12H13+ 1 157.1012 0.34
159.1169 C12H15+ 1 159.1168 0.27
161.0959 C11H13O+ 1 161.0961 -1.19
161.1324 C12H17+ 1 161.1325 -0.35
163.1117 C11H15O+ 1 163.1117 -0.5
163.1482 C12H19+ 1 163.1481 0.51
169.101 C13H13+ 1 169.1012 -0.81
171.1168 C13H15+ 1 171.1168 -0.22
173.1325 C13H17+ 1 173.1325 0.36
175.1118 C12H15O+ 1 175.1117 0.45
175.1482 C13H19+ 1 175.1481 0.53
177.1273 C12H17O+ 1 177.1274 -0.29
181.1017 C14H13+ 1 181.1012 2.83
183.1169 C14H15+ 1 183.1168 0.29
185.1326 C14H17+ 1 185.1325 0.56
187.1119 C13H15O+ 1 187.1117 0.69
187.1481 C14H19+ 1 187.1481 0.02
189.1273 C13H17O+ 1 189.1274 -0.43
189.1638 C14H21+ 1 189.1638 -0.09
191.1432 C13H19O+ 1 191.143 1.09
195.1169 C15H15+ 1 195.1168 0.43
197.1325 C15H17+ 1 197.1325 0.17
199.1482 C15H19+ 1 199.1481 0.42
201.1273 C14H17O+ 1 201.1274 -0.65
201.1638 C15H21+ 1 201.1638 0.36
203.1434 C14H19O+ 1 203.143 1.71
205.1587 C14H21O+ 1 205.1587 0.14
209.1327 C16H17+ 1 209.1325 0.88
211.1478 C16H19+ 1 211.1481 -1.79
213.1277 C15H17O+ 1 213.1274 1.26
213.1636 C16H21+ 1 213.1638 -0.64
215.1432 C15H19O+ 1 215.143 0.64
215.1795 C16H23+ 1 215.1794 0.2
223.1481 C17H19+ 1 223.1481 -0.12
227.1431 C16H19O+ 1 227.143 0.48
227.1798 C17H23+ 1 227.1794 1.42
229.1589 C16H21O+ 1 229.1587 0.91
231.1745 C16H23O+ 1 231.1743 0.55
233.1903 C16H25O+ 1 233.19 1.15
237.1642 C18H21+ 1 237.1638 1.61
239.1796 C18H23+ 1 239.1794 0.6
241.1586 C17H21O+ 1 241.1587 -0.5
245.1905 C17H25O+ 1 245.19 1.95
251.1787 C19H23+ 1 251.1794 -2.78
253.1954 C19H25+ 1 253.1951 1.12
255.1742 C18H23O+ 1 255.1743 -0.59
255.2109 C19H27+ 1 255.2107 0.56
257.1906 C18H25O+ 1 257.19 2.21
273.2213 C19H29O+ 1 273.2213 0.07
279.2108 C21H27+ 1 279.2107 0.19
297.2212 C21H29O+ 1 297.2213 -0.48
315.2319 C21H31O2+ 1 315.2319 0.11
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
67.0543 652790.1 10
69.0335 83774.1 1
69.0699 553608.5 9
71.0492 376416.5 6
79.0543 2283361.9 37
81.0699 2827476.1 46
83.0492 2303549.9 37
83.0855 199705 3
85.0649 1777092.8 29
91.0542 714342.4 11
93.0699 1364541 22
95.0492 299908.7 4
95.0855 2463317.6 40
97.0649 60559876.5 999
99.0805 80363.7 1
105.0699 1146501 18
107.0491 110900.1 1
107.0856 1563417.7 25
109.0648 59256696.3 977
111.0805 283130 4
117.0699 236035.4 3
119.0856 1589309.1 26
121.0648 386350.8 6
121.1012 1896992.2 31
123.0804 5408934.6 89
123.1167 302681.8 4
125.0961 62353.9 1
129.0702 88914.6 1
131.0856 1266474.4 20
133.1013 1806722.4 29
135.0806 273793.2 4
135.1168 818430.4 13
137.0962 1020445.9 16
137.1325 97957.4 1
143.0857 533692.5 8
145.1012 1899650.6 31
147.0805 87200.4 1
147.1169 1737968.1 28
149.0962 621181.4 10
149.1326 604544.4 9
151.1118 261242.9 4
155.0855 186340.3 3
157.1012 944270.4 15
159.1169 2109776.5 34
161.0959 100488.5 1
161.1324 1101961.7 18
163.1117 1121318.6 18
163.1482 263670.5 4
169.101 273962.5 4
171.1168 911577.2 15
173.1325 1778225.3 29
175.1118 248939.9 4
175.1482 531304.9 8
177.1273 1195486.6 19
181.1017 78326.9 1
183.1169 563260.6 9
185.1326 766966.6 12
187.1119 241559.1 3
187.1481 898717.4 14
189.1273 669798.2 11
189.1638 381674.6 6
191.1432 494307.8 8
195.1169 112307 1
197.1325 563226.1 9
199.1482 774802 12
201.1273 170368.8 2
201.1638 896663.4 14
203.1434 192209.7 3
205.1587 180776.2 2
209.1327 289402.6 4
211.1478 393795.7 6
213.1277 71116.5 1
213.1636 756563.4 12
215.1432 303666 5
215.1795 694083.4 11
223.1481 498008.1 8
227.1431 179413 2
227.1798 476041.7 7
229.1589 219603 3
231.1745 89031 1
233.1903 66307.6 1
237.1642 278663.8 4
239.1796 1013015.4 16
241.1586 389570.3 6
245.1905 193143 3
251.1787 78350.7 1
253.1954 420168 6
255.1742 176063.7 2
255.2109 1289411 21
257.1906 98481 1
273.2213 350535.2 5
279.2108 1142407.2 18
297.2212 1711894.8 28
315.2319 1467906 24
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