ACCESSION: MSBNK-Eawag-EQ325504
RECORD_TITLE: Progesterone; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-0a4j-8900000000-7ca6fd15f0ccc18bfa31
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 0.71
65.0386 C5H5+ 1 65.0386 0.51
66.0464 C5H6+ 1 66.0464 -0.18
67.0543 C5H7+ 1 67.0542 0.5
69.0335 C4H5O+ 1 69.0335 0.27
69.0699 C5H9+ 1 69.0699 0.05
71.0491 C4H7O+ 1 71.0491 -0.16
77.0386 C6H5+ 1 77.0386 -0.22
79.0543 C6H7+ 1 79.0542 0.55
81.0699 C6H9+ 1 81.0699 0.53
83.0492 C5H7O+ 1 83.0491 0.59
83.0855 C6H11+ 1 83.0855 0.04
85.0648 C5H9O+ 1 85.0648 0.57
91.0543 C7H7+ 1 91.0542 0.37
93.0699 C7H9+ 1 93.0699 0.25
94.0414 C6H6O+ 1 94.0413 1.1
95.0492 C6H7O+ 1 95.0491 1.04
95.0855 C7H11+ 1 95.0855 0.24
97.0649 C6H9O+ 1 97.0648 0.6
105.0699 C8H9+ 1 105.0699 0.51
107.0492 C7H7O+ 1 107.0491 0.36
107.0856 C8H11+ 1 107.0855 0.78
109.0648 C7H9O+ 1 109.0648 0.45
111.0804 C7H11O+ 1 111.0804 -0.46
117.07 C9H9+ 1 117.0699 1.22
119.0856 C9H11+ 1 119.0855 0.61
121.0649 C8H9O+ 1 121.0648 0.82
121.1012 C9H13+ 1 121.1012 0.19
123.0804 C8H11O+ 1 123.0804 -0.09
129.0701 C10H9+ 1 129.0699 1.81
130.0778 C10H10+ 1 130.0777 1.06
131.0856 C10H11+ 1 131.0855 0.86
133.1013 C10H13+ 1 133.1012 0.62
135.0806 C9H11O+ 1 135.0804 0.88
135.1168 C10H15+ 1 135.1168 -0.13
137.0962 C9H13O+ 1 137.0961 1.16
137.1325 C10H17+ 1 137.1325 -0.05
142.0778 C11H10+ 1 142.0777 0.62
143.0857 C11H11+ 1 143.0855 1.35
144.0931 C11H12+ 1 144.0934 -2.09
145.1013 C11H13+ 1 145.1012 0.57
147.0805 C10H11O+ 1 147.0804 0.19
147.1168 C11H15+ 1 147.1168 -0.05
149.0962 C10H13O+ 1 149.0961 0.66
149.1325 C11H17+ 1 149.1325 -0.05
151.1115 C10H15O+ 1 151.1117 -1.33
155.0854 C12H11+ 1 155.0855 -1.14
156.0931 C12H12+ 1 156.0934 -1.93
157.1012 C12H13+ 1 157.1012 -0.11
159.1169 C12H15+ 1 159.1168 0.4
161.1325 C12H17+ 1 161.1325 0.14
163.1118 C11H15O+ 1 163.1117 0.3
163.1484 C12H19+ 1 163.1481 1.8
167.0859 C13H11+ 1 167.0855 2.41
169.101 C13H13+ 1 169.1012 -1.05
171.1167 C13H15+ 1 171.1168 -0.57
172.1248 C13H16+ 1 172.1247 0.98
173.1327 C13H17+ 1 173.1325 1
175.1117 C12H15O+ 1 175.1117 -0.29
175.1482 C13H19+ 1 175.1481 0.47
177.127 C12H17O+ 1 177.1274 -2.32
181.1009 C14H13+ 1 181.1012 -1.64
183.117 C14H15+ 1 183.1168 1.11
185.1326 C14H17+ 1 185.1325 0.56
187.1108 C13H15O+ 1 187.1117 -4.87
187.1481 C14H19+ 1 187.1481 0.07
189.1273 C13H17O+ 1 189.1274 -0.27
189.1639 C14H21+ 1 189.1638 0.7
191.1426 C13H19O+ 1 191.143 -2.1
195.117 C15H15+ 1 195.1168 0.99
197.1327 C15H17+ 1 197.1325 1.28
199.1488 C15H19+ 1 199.1481 3.53
201.1636 C15H21+ 1 201.1638 -0.88
209.1323 C16H17+ 1 209.1325 -0.8
211.1481 C16H19+ 1 211.1481 -0.08
213.1638 C16H21+ 1 213.1638 0.34
215.143 C15H19O+ 1 215.143 0.04
215.1793 C16H23+ 1 215.1794 -0.5
223.1477 C17H19+ 1 223.1481 -1.78
227.179 C17H23+ 1 227.1794 -1.97
237.1629 C18H21+ 1 237.1638 -3.87
239.1794 C18H23+ 1 239.1794 -0.11
255.2114 C19H27+ 1 255.2107 2.79
279.2106 C21H27+ 1 279.2107 -0.31
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
55.0179 52773.9 1
65.0386 203705.2 4
66.0464 53343 1
67.0543 1567355.4 31
69.0335 107907.4 2
69.0699 1211597.8 23
71.0491 523036.7 10
77.0386 103757.2 2
79.0543 6715426.4 133
81.0699 6768877.4 134
83.0492 2077727.4 41
83.0855 193159.8 3
85.0648 748349.5 14
91.0543 1914304.9 37
93.0699 2270793.5 44
94.0414 202098.7 4
95.0492 995603.4 19
95.0855 3202283.7 63
97.0649 48768061.2 966
105.0699 1994319.3 39
107.0492 367287.3 7
107.0856 1668873.7 33
109.0648 50433897.5 999
111.0804 263730.5 5
117.07 561976.9 11
119.0856 2311102.8 45
121.0649 521289.6 10
121.1012 1331682.8 26
123.0804 4700989.4 93
129.0701 307230.1 6
130.0778 68920.1 1
131.0856 1532731.2 30
133.1013 1453605.7 28
135.0806 65134.7 1
135.1168 491006.8 9
137.0962 419819.9 8
137.1325 68316.3 1
142.0778 94295.3 1
143.0857 657628.9 13
144.0931 93077.6 1
145.1013 2049185.3 40
147.0805 67308.4 1
147.1168 1266038.4 25
149.0962 418290.4 8
149.1325 345520 6
151.1115 53103.9 1
155.0854 126415.6 2
156.0931 71386.4 1
157.1012 637920.6 12
159.1169 1717274 34
161.1325 471207 9
163.1118 592447.5 11
163.1484 73347.7 1
167.0859 52165 1
169.101 313976.6 6
171.1167 783122.2 15
172.1248 68485.5 1
173.1327 954956.3 18
175.1117 82691.8 1
175.1482 212205.1 4
177.127 373854.1 7
181.1009 174291.5 3
183.117 430917.7 8
185.1326 402527.3 7
187.1108 52496.1 1
187.1481 392913.4 7
189.1273 89003.3 1
189.1639 58741.1 1
191.1426 53981.9 1
195.117 204506.1 4
197.1327 260101 5
199.1488 336790 6
201.1636 92156.7 1
209.1323 177613.3 3
211.1481 235482.8 4
213.1638 220264.3 4
215.143 50519 1
215.1793 106150.4 2
223.1477 101671.5 2
227.179 88494.3 1
237.1629 55751.7 1
239.1794 259717.7 5
255.2114 82468.5 1
279.2106 67259.7 1
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