ACCESSION: MSBNK-LCSB-LU055002
RECORD_TITLE: Progesterone; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 550
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9837
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9835
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.764 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 315.2319
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4703242
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-052b-8943000000-2df22e4f28a918094dc4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0541 C5H7+ 1 67.0542 -2.07
69.0699 C5H9+ 1 69.0699 0.12
71.049 C4H7O+ 1 71.0491 -1.43
79.0541 C6H7+ 1 79.0542 -1.37
81.0699 C6H9+ 1 81.0699 0.4
83.0491 C5H7O+ 1 83.0491 -0.43
85.0648 C5H9O+ 1 85.0648 -0.07
91.054 C7H7+ 1 91.0542 -2.33
93.0698 C7H9+ 1 93.0699 -0.6
95.0855 C7H11+ 1 95.0855 -0.07
97.0648 C6H9O+ 1 97.0648 -0.01
99.0804 C6H11O+ 1 99.0804 -0.11
105.0697 C8H9+ 1 105.0699 -1.39
107.0856 C8H11+ 1 107.0855 0.35
109.0648 C7H9O+ 1 109.0648 -0.14
111.0804 C7H11O+ 1 111.0804 0.07
113.0961 C7H13O+ 1 113.0961 0.01
119.0856 C9H11+ 1 119.0855 0.51
121.0648 C8H9O+ 1 121.0648 0.01
121.1011 C9H13+ 1 121.1012 -0.51
123.0804 C8H11O+ 1 123.0804 -0.36
123.1168 C9H15+ 1 123.1168 -0.55
125.0961 C8H13O+ 1 125.0961 0.38
131.0855 C10H11+ 1 131.0855 -0.45
133.1011 C10H13+ 1 133.1012 -0.86
135.0804 C9H11O+ 1 135.0804 -0.4
135.1167 C10H15+ 1 135.1168 -0.69
137.096 C9H13O+ 1 137.0961 -0.58
137.1324 C10H17+ 1 137.1325 -0.53
143.0858 C11H11+ 1 143.0855 1.83
145.1012 C11H13+ 1 145.1012 0.05
147.1168 C11H15+ 1 147.1168 -0.12
149.0962 C10H13O+ 1 149.0961 0.8
149.1323 C11H17+ 1 149.1325 -1.2
151.1118 C10H15O+ 1 151.1117 0.52
157.1011 C12H13+ 1 157.1012 -0.31
159.0807 C11H11O+ 1 159.0804 1.71
159.1168 C12H15+ 1 159.1168 -0.36
161.0958 C11H13O+ 1 161.0961 -1.78
161.1324 C12H17+ 1 161.1325 -0.32
163.1117 C11H15O+ 1 163.1117 -0.41
163.148 C12H19+ 1 163.1481 -0.93
165.1275 C11H17O+ 1 165.1274 0.46
169.1009 C13H13+ 1 169.1012 -1.7
171.1167 C13H15+ 1 171.1168 -0.76
173.1324 C13H17+ 1 173.1325 -0.19
175.1119 C12H15O+ 1 175.1117 1.03
175.1481 C13H19+ 1 175.1481 0.02
177.1274 C12H17O+ 1 177.1274 0.01
179.1433 C12H19O+ 1 179.143 1.66
183.1171 C14H15+ 1 183.1168 1.22
185.1326 C14H17+ 1 185.1325 0.5
187.1119 C13H15O+ 1 187.1117 0.58
187.1479 C14H19+ 1 187.1481 -1.18
189.1273 C13H17O+ 1 189.1274 -0.67
189.1636 C14H21+ 1 189.1638 -1.04
191.1428 C13H19O+ 1 191.143 -1.1
195.1173 C15H15+ 1 195.1168 2.4
197.1323 C15H17+ 1 197.1325 -1.14
199.1481 C15H19+ 1 199.1481 -0.08
201.1273 C14H17O+ 1 201.1274 -0.44
201.1637 C15H21+ 1 201.1638 -0.18
203.1433 C14H19O+ 1 203.143 1.19
209.1326 C16H17+ 1 209.1325 0.46
211.1479 C16H19+ 1 211.1481 -1.3
213.127 C15H17O+ 1 213.1274 -1.76
213.1639 C16H21+ 1 213.1638 0.42
215.1428 C15H19O+ 1 215.143 -0.91
215.1793 C16H23+ 1 215.1794 -0.59
217.1587 C15H21O+ 1 217.1587 0.21
219.1747 C15H23O+ 1 219.1743 1.79
223.148 C17H19+ 1 223.1481 -0.37
225.1639 C17H21+ 1 225.1638 0.43
227.1431 C16H19O+ 1 227.143 0.12
227.1795 C17H23+ 1 227.1794 0.48
229.1586 C16H21O+ 1 229.1587 -0.36
231.1744 C16H23O+ 1 231.1743 0.29
233.1901 C16H25O+ 1 233.19 0.27
237.1641 C18H21+ 1 237.1638 1.48
239.1794 C18H23+ 1 239.1794 0.05
241.1589 C17H21O+ 1 241.1587 0.76
245.19 C17H25O+ 1 245.19 -0.16
251.1799 C19H23+ 1 251.1794 1.7
253.1949 C19H25+ 1 253.1951 -0.68
255.1745 C18H23O+ 1 255.1743 0.66
255.2106 C19H27+ 1 255.2107 -0.39
257.1894 C18H25O+ 1 257.19 -2.21
269.1903 C19H25O+ 1 269.19 1.06
271.2057 C19H27O+ 1 271.2056 0.3
273.2212 C19H29O+ 1 273.2213 -0.33
279.2107 C21H27+ 1 279.2107 -0.04
297.2214 C21H29O+ 1 297.2213 0.28
315.2319 C21H31O2+ 1 315.2319 0.15
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
67.0541 2654.9 1
69.0699 3385.3 1
71.049 4362.8 2
79.0541 16089.7 9
81.0699 31418.5 17
83.0491 69380.5 39
85.0648 81247.6 45
91.054 2880 1
93.0698 10935.8 6
95.0855 35497.3 19
97.0648 1775701.4 999
99.0804 4532 2
105.0697 11410.2 6
107.0856 25289.3 14
109.0648 1239818.5 697
111.0804 5975.1 3
113.0961 4746.6 2
119.0856 21295.8 11
121.0648 8112 4
121.1011 41238.7 23
123.0804 104970 59
123.1168 6689.4 3
125.0961 3013.4 1
131.0855 14337.1 8
133.1011 27738.7 15
135.0804 4952.7 2
135.1167 21830.3 12
137.096 29531.8 16
137.1324 4906.8 2
143.0858 6109.4 3
145.1012 28843.2 16
147.1168 31882.7 17
149.0962 9504.7 5
149.1323 12581.3 7
151.1118 12675.3 7
157.1011 13942.4 7
159.0807 2477.5 1
159.1168 39905.7 22
161.0958 3121.3 1
161.1324 21381.8 12
163.1117 33192.8 18
163.148 6947 3
165.1275 8022.2 4
169.1009 6054.2 3
171.1167 26166 14
173.1324 40794.1 22
175.1119 9632.1 5
175.1481 15046.3 8
177.1274 50273 28
179.1433 5832.4 3
183.1171 10145.1 5
185.1326 16364.6 9
187.1119 12390.9 6
187.1479 25137.5 14
189.1273 34528.1 19
189.1636 14132.8 7
191.1428 22049.8 12
195.1173 3037.9 1
197.1323 15965.4 8
199.1481 19599.8 11
201.1273 7008.3 3
201.1637 36882.3 20
203.1433 10084.5 5
209.1326 11831.4 6
211.1479 10215.9 5
213.127 2917.4 1
213.1639 29169 16
215.1428 22175.1 12
215.1793 40476.3 22
217.1587 5482.4 3
219.1747 11103.9 6
223.148 18682.4 10
225.1639 5143.1 2
227.1431 6771.9 3
227.1795 28070.8 15
229.1586 21217.7 11
231.1744 8661.8 4
233.1901 17904.5 10
237.1641 8605.2 4
239.1794 49698.8 27
241.1589 21903.2 12
245.19 22100.2 12
251.1799 7050.8 3
253.1949 24969.8 14
255.1745 9936.5 5
255.2106 70910.6 39
257.1894 11483.5 6
269.1903 7413.7 4
271.2057 10215.6 5
273.2212 40969.6 23
279.2107 99011.8 55
297.2214 275285.9 154
315.2319 942786.3 530
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