ACCESSION: MSBNK-Eawag-EQ325502
RECORD_TITLE: Progesterone; LC-ESI-QFT; MS2; CE: 30; 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 30 (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$SPLASH: splash10-05mk-8956000000-aa5fe992c41261b62fbf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 0.35
69.0699 C5H9+ 1 69.0699 -0.1
71.0492 C4H7O+ 1 71.0491 1.25
79.0543 C6H7+ 1 79.0542 1.31
81.0699 C6H9+ 1 81.0699 0.04
83.0492 C5H7O+ 1 83.0491 0.35
85.0649 C5H9O+ 1 85.0648 0.69
91.0541 C7H7+ 1 91.0542 -1.28
93.0698 C7H9+ 1 93.0699 -0.61
95.0856 C7H11+ 1 95.0855 0.56
97.0648 C6H9O+ 1 97.0648 0.5
99.0805 C6H11O+ 1 99.0804 0.49
105.0699 C8H9+ 1 105.0699 0.13
107.0855 C8H11+ 1 107.0855 0.22
109.0648 C7H9O+ 1 109.0648 0.26
113.0961 C7H13O+ 1 113.0961 0.16
117.0699 C9H9+ 1 117.0699 0.03
119.0856 C9H11+ 1 119.0855 0.45
121.0647 C8H9O+ 1 121.0648 -0.59
121.1012 C9H13+ 1 121.1012 0.44
123.0804 C8H11O+ 1 123.0804 -0.26
131.0857 C10H11+ 1 131.0855 1.02
133.1012 C10H13+ 1 133.1012 -0.05
135.0804 C9H11O+ 1 135.0804 -0.68
135.1169 C10H15+ 1 135.1168 0.69
137.0961 C9H13O+ 1 137.0961 0.14
137.1325 C10H17+ 1 137.1325 -0.12
139.1115 C9H15O+ 1 139.1117 -1.81
143.0857 C11H11+ 1 143.0855 1.14
145.1013 C11H13+ 1 145.1012 0.64
147.1169 C11H15+ 1 147.1168 0.7
149.0961 C10H13O+ 1 149.0961 0.19
149.1326 C11H17+ 1 149.1325 0.76
151.112 C10H15O+ 1 151.1117 1.64
155.0858 C12H11+ 1 155.0855 1.76
157.1014 C12H13+ 1 157.1012 1.17
159.1169 C12H15+ 1 159.1168 0.4
161.0958 C11H13O+ 1 161.0961 -1.69
161.1325 C12H17+ 1 161.1325 0.02
163.1117 C11H15O+ 1 163.1117 -0.38
163.1479 C12H19+ 1 163.1481 -1.7
165.1276 C11H17O+ 1 165.1274 0.96
169.1009 C13H13+ 1 169.1012 -1.93
171.1168 C13H15+ 1 171.1168 -0.16
173.1325 C13H17+ 1 173.1325 0.08
175.1118 C12H15O+ 1 175.1117 0.28
175.1481 C13H19+ 1 175.1481 -0.15
177.1273 C12H17O+ 1 177.1274 -0.4
179.1431 C12H19O+ 1 179.143 0.38
183.1167 C14H15+ 1 183.1168 -0.47
185.1325 C14H17+ 1 185.1325 -0.15
187.1118 C13H15O+ 1 187.1117 0.47
187.148 C14H19+ 1 187.1481 -0.68
189.1274 C13H17O+ 1 189.1274 0.2
189.164 C14H21+ 1 189.1638 0.97
191.1431 C13H19O+ 1 191.143 0.25
197.1329 C15H17+ 1 197.1325 2.04
199.1484 C15H19+ 1 199.1481 1.47
201.1273 C14H17O+ 1 201.1274 -0.46
201.1638 C15H21+ 1 201.1638 0.06
203.1431 C14H19O+ 1 203.143 0.14
205.1588 C14H21O+ 1 205.1587 0.63
207.1742 C14H23O+ 1 207.1743 -0.73
209.1324 C16H17+ 1 209.1325 -0.18
211.1483 C16H19+ 1 211.1481 0.72
213.1271 C15H17O+ 1 213.1274 -1.18
213.1638 C16H21+ 1 213.1638 0.25
215.1431 C15H19O+ 1 215.143 0.36
215.1796 C16H23+ 1 215.1794 0.62
217.1584 C15H21O+ 1 217.1587 -1.57
219.1743 C15H23O+ 1 219.1743 -0.37
223.1482 C17H19+ 1 223.1481 0.51
225.1635 C17H21+ 1 225.1638 -1.05
227.1429 C16H19O+ 1 227.143 -0.58
227.1793 C17H23+ 1 227.1794 -0.6
229.1588 C16H21O+ 1 229.1587 0.6
231.1747 C16H23O+ 1 231.1743 1.42
233.1901 C16H25O+ 1 233.19 0.51
237.1636 C18H21+ 1 237.1638 -0.87
239.1794 C18H23+ 1 239.1794 0.05
241.1585 C17H21O+ 1 241.1587 -0.79
245.19 C17H25O+ 1 245.19 0.2
251.1794 C19H23+ 1 251.1794 0.05
253.1952 C19H25+ 1 253.1951 0.33
255.175 C18H23O+ 1 255.1743 2.5
255.2109 C19H27+ 1 255.2107 0.56
257.1903 C18H25O+ 1 257.19 1.16
269.1895 C19H25O+ 1 269.19 -1.64
269.2267 C20H29+ 1 269.2264 1.01
271.2058 C19H27O+ 1 271.2056 0.69
273.2213 C19H29O+ 1 273.2213 0.14
279.2107 C21H27+ 1 279.2107 -0.03
297.2213 C21H29O+ 1 297.2213 0.13
315.2319 C21H31O2+ 1 315.2319 0.2
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
67.0542 73036.4 1
69.0699 180180.4 3
71.0492 209598 3
79.0543 547422.9 10
81.0699 803334.3 14
83.0492 2008138.2 36
85.0649 2035156.6 37
91.0541 62053.2 1
93.0698 324610.8 5
95.0856 1014248.1 18
97.0648 54281313.6 999
99.0805 59838.1 1
105.0699 259684.6 4
107.0855 709395.7 13
109.0648 39127837.5 720
113.0961 65896.7 1
117.0699 75551.7 1
119.0856 581897.7 10
121.0647 134621.9 2
121.1012 1413193.1 26
123.0804 3711992 68
131.0857 502715.2 9
133.1012 718158.3 13
135.0804 79775.6 1
135.1169 692204.6 12
137.0961 998801.5 18
137.1325 75922.2 1
139.1115 76373.7 1
143.0857 208727 3
145.1013 1009100.7 18
147.1169 1037872.2 19
149.0961 263405.8 4
149.1326 465785.8 8
151.112 497456.8 9
155.0858 59666.8 1
157.1014 498663.6 9
159.1169 1240307.6 22
161.0958 55830.7 1
161.1325 918542.6 16
163.1117 899348.1 16
163.1479 104694.5 1
165.1276 303769.3 5
169.1009 87950.1 1
171.1168 660397.8 12
173.1325 1158092.1 21
175.1118 309456.4 5
175.1481 456291.7 8
177.1273 1373320.1 25
179.1431 95078.3 1
183.1167 295410.5 5
185.1325 509485.8 9
187.1118 412375.2 7
187.148 681922.7 12
189.1274 1022271.1 18
189.164 607406.5 11
191.1431 738749.9 13
197.1329 527796.2 9
199.1484 492008.2 9
201.1273 213678.9 3
201.1638 1271466.4 23
203.1431 473994.3 8
205.1588 273184.6 5
207.1742 205828.1 3
209.1324 294294.4 5
211.1483 272261.4 5
213.1271 182619.3 3
213.1638 1008734.2 18
215.1431 753196.1 13
215.1796 1467007.7 26
217.1584 83187.7 1
219.1743 417381.4 7
223.1482 797611.2 14
225.1635 99518 1
227.1429 93311.1 1
227.1793 974285.9 17
229.1588 682481.3 12
231.1747 350946 6
233.1901 764099.8 14
237.1636 446214.4 8
239.1794 1648177.1 30
241.1585 921069 16
245.19 832726.1 15
251.1794 262060.2 4
253.1952 1063553.2 19
255.175 364467.8 6
255.2109 2627630.8 48
257.1903 480646.2 8
269.1895 317517.3 5
269.2267 78848.8 1
271.2058 338180.2 6
273.2213 2110786.6 38
279.2107 3867688.3 71
297.2213 10768815.8 198
315.2319 47919049.2 881
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