ACCESSION: MSBNK-UFZ-WANA022111C9CFPH
RECORD_TITLE: Progesterone; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
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$EXACT_MASS: 314.2245802
CH$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
D00066
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 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.394 min
MS$FOCUSED_ION: BASE_PEAK 315.232
MS$FOCUSED_ION: PRECURSOR_M/Z 315.2319
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18422266
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-052b-7921000000-0827b9905359809deac1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0698 C5H9+ 1 69.0699 -0.41
79.0541 C6H7+ 1 79.0542 -1.28
81.0697 C6H9+ 1 81.0699 -2.34
83.049 C5H7O+ 1 83.0491 -2.24
85.0646 C5H9O+ 1 85.0648 -1.72
91.0541 C7H7+ 1 91.0542 -1.31
93.0698 C7H9+ 1 93.0699 -0.48
95.0854 C7H11+ 1 95.0855 -0.82
97.0646 C6H9O+ 1 97.0648 -1.61
105.0697 C8H9+ 1 105.0699 -1.22
107.0854 C8H11+ 1 107.0855 -1.64
109.0646 C7H9O+ 1 109.0648 -1.96
119.0853 C9H11+ 1 119.0855 -1.55
121.0648 C8H9O+ 1 121.0648 -0.19
121.101 C9H13+ 1 121.1012 -1.59
123.0802 C8H11O+ 1 123.0804 -1.94
123.1165 C9H15+ 1 123.1168 -2.56
131.0853 C10H11+ 1 131.0855 -1.84
133.1009 C10H13+ 1 133.1012 -1.81
135.08 C9H11O+ 1 135.0804 -2.96
135.1167 C10H15+ 1 135.1168 -0.65
137.0959 C9H13O+ 1 137.0961 -1.59
143.0856 C11H11+ 1 143.0855 0.19
145.1009 C11H13+ 1 145.1012 -2.24
147.1166 C11H15+ 1 147.1168 -1.69
149.0958 C10H13O+ 1 149.0961 -1.72
149.1324 C11H17+ 1 149.1325 -0.65
151.1114 C10H15O+ 1 151.1117 -2.01
157.1011 C12H13+ 1 157.1012 -0.78
159.1166 C12H15+ 1 159.1168 -1.46
161.1322 C12H17+ 1 161.1325 -1.55
163.1116 C11H15O+ 1 163.1117 -1.01
163.1479 C12H19+ 1 163.1481 -1.54
165.1272 C11H17O+ 1 165.1274 -1.1
169.1013 C13H13+ 1 169.1012 0.58
171.1167 C13H15+ 1 171.1168 -0.93
173.1323 C13H17+ 1 173.1325 -1
175.1115 C12H15O+ 1 175.1117 -1.27
175.1477 C13H19+ 1 175.1481 -2.28
177.1271 C12H17O+ 1 177.1274 -1.68
183.1165 C14H15+ 1 183.1168 -1.63
185.132 C14H17+ 1 185.1325 -2.41
187.1114 C13H15O+ 1 187.1117 -1.66
187.1479 C14H19+ 1 187.1481 -1.14
189.1271 C13H17O+ 1 189.1274 -1.38
189.1634 C14H21+ 1 189.1638 -1.99
191.1429 C13H19O+ 1 191.143 -0.78
197.1318 C15H17+ 1 197.1325 -3.61
199.1479 C15H19+ 1 199.1481 -1.33
201.1634 C15H21+ 1 201.1638 -2.05
203.1429 C14H19O+ 1 203.143 -0.61
205.1594 C14H21O+ 1 205.1587 3.21
209.1323 C16H17+ 1 209.1325 -0.86
211.1478 C16H19+ 1 211.1481 -1.62
213.1635 C16H21+ 1 213.1638 -1.16
215.1428 C15H19O+ 1 215.143 -1.3
215.179 C16H23+ 1 215.1794 -2.05
219.1738 C15H23O+ 1 219.1743 -2.42
223.1479 C17H19+ 1 223.1481 -1.09
227.1426 C16H19O+ 1 227.143 -2
227.1793 C17H23+ 1 227.1794 -0.77
229.1584 C16H21O+ 1 229.1587 -1.24
231.1735 C16H23O+ 1 231.1743 -3.65
233.1896 C16H25O+ 1 233.19 -1.71
237.1635 C18H21+ 1 237.1638 -1.24
239.1789 C18H23+ 1 239.1794 -2.04
241.1582 C17H21O+ 1 241.1587 -1.85
245.1902 C17H25O+ 1 245.19 0.89
251.1787 C19H23+ 1 251.1794 -2.77
253.1948 C19H25+ 1 253.1951 -1.23
255.1748 C18H23O+ 1 255.1743 1.82
255.2105 C19H27+ 1 255.2107 -0.84
257.1899 C18H25O+ 1 257.19 -0.31
269.2263 C20H29+ 1 269.2264 -0.14
271.2058 C19H27O+ 1 271.2056 0.47
273.2212 C19H29O+ 1 273.2213 -0.42
279.2105 C21H27+ 1 279.2107 -0.96
297.2208 C21H29O+ 1 297.2213 -1.62
315.2313 C21H31O2+ 1 315.2319 -1.74
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
69.0698 3653.8 2
79.0541 8516.4 6
81.0697 23170.8 18
83.049 44172.5 34
85.0646 41246.5 32
91.0541 3614.2 2
93.0698 12893.8 10
95.0854 27979.4 21
97.0646 1280508.5 999
105.0697 12540.2 9
107.0854 21229 16
109.0646 996709.4 777
119.0853 26033.9 20
121.0648 7160.9 5
121.101 33814.4 26
123.0802 98632.1 76
123.1165 7165.5 5
131.0853 13779.7 10
133.1009 25569 19
135.08 3326 2
135.1167 17345.7 13
137.0959 23473.3 18
143.0856 4522.6 3
145.1009 30203.2 23
147.1166 40274.9 31
149.0958 8433.2 6
149.1324 13286 10
151.1114 10546.4 8
157.1011 11918.6 9
159.1166 37863.3 29
161.1322 21074.7 16
163.1116 28418.5 22
163.1479 8701.6 6
165.1272 5138.9 4
169.1013 3645.7 2
171.1167 22655.2 17
173.1323 40729.1 31
175.1115 6894.8 5
175.1477 14478.5 11
177.1271 43225.4 33
183.1165 8889.6 6
185.132 14117.1 11
187.1114 5721.5 4
187.1479 19157.3 14
189.1271 20188.9 15
189.1634 9501.9 7
191.1429 18763.9 14
197.1318 7307.4 5
199.1479 11729.2 9
201.1634 29981.2 23
203.1429 4765.4 3
205.1594 5187.9 4
209.1323 6135 4
211.1478 5619.3 4
213.1635 18977.7 14
215.1428 13846 10
215.179 24907.3 19
219.1738 9010.3 7
223.1479 12089.3 9
227.1426 5065.1 3
227.1793 16668.4 13
229.1584 13489.4 10
231.1735 6572 5
233.1896 8727.2 6
237.1635 5395.5 4
239.1789 31653.3 24
241.1582 14312.4 11
245.1902 11824.3 9
251.1787 5297.3 4
253.1948 18159.3 14
255.1748 7695.1 6
255.2105 52704.5 41
257.1899 11369.2 8
269.2263 2743.7 2
271.2058 4624.1 3
273.2212 26476.6 20
279.2105 54419.6 42
297.2208 137692.3 107
315.2313 294005.7 229
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