ACCESSION: MSBNK-LCSB-LU055003
RECORD_TITLE: Progesterone; LC-ESI-QFT; MS2; CE: 45; 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 9824
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9822
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 6422067.0625
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-7900000000-2457d7aa7a94eb503141
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.79
55.0178 C3H3O+ 1 55.0178 -1.07
55.0543 C4H7+ 1 55.0542 1.07
57.0334 C3H5O+ 1 57.0335 -1.19
67.0541 C5H7+ 1 67.0542 -1.5
69.0336 C4H5O+ 1 69.0335 1.45
69.0698 C5H9+ 1 69.0699 -0.66
71.0491 C4H7O+ 1 71.0491 -0.79
79.0542 C6H7+ 1 79.0542 -0.3
81.0699 C6H9+ 1 81.0699 -0.08
83.0491 C5H7O+ 1 83.0491 -0.33
83.0856 C6H11+ 1 83.0855 0.76
85.0648 C5H9O+ 1 85.0648 0.2
91.0542 C7H7+ 1 91.0542 -0.49
93.0699 C7H9+ 1 93.0699 0.39
95.0493 C6H7O+ 1 95.0491 1.15
95.0855 C7H11+ 1 95.0855 0.01
97.0648 C6H9O+ 1 97.0648 0.15
99.0805 C6H11O+ 1 99.0804 0.51
105.0699 C8H9+ 1 105.0699 0.07
107.0491 C7H7O+ 1 107.0491 -0.14
107.0856 C8H11+ 1 107.0855 0.28
109.0648 C7H9O+ 1 109.0648 0.07
111.0804 C7H11O+ 1 111.0804 -0.06
113.0961 C7H13O+ 1 113.0961 0.48
117.0697 C9H9+ 1 117.0699 -1.25
119.0855 C9H11+ 1 119.0855 0.19
121.0649 C8H9O+ 1 121.0648 0.57
121.1011 C9H13+ 1 121.1012 -0.32
123.0804 C8H11O+ 1 123.0804 -0.17
123.1168 C9H15+ 1 123.1168 -0.43
125.0963 C8H13O+ 1 125.0961 1.42
129.07 C10H9+ 1 129.0699 1.03
131.0855 C10H11+ 1 131.0855 -0.45
133.1011 C10H13+ 1 133.1012 -0.29
135.0804 C9H11O+ 1 135.0804 -0.06
135.1167 C10H15+ 1 135.1168 -0.69
137.0962 C9H13O+ 1 137.0961 0.65
137.1324 C10H17+ 1 137.1325 -0.31
143.0855 C11H11+ 1 143.0855 -0.09
145.1011 C11H13+ 1 145.1012 -0.26
147.0803 C10H11O+ 1 147.0804 -1.2
147.1168 C11H15+ 1 147.1168 -0.22
149.0961 C10H13O+ 1 149.0961 -0.02
149.1325 C11H17+ 1 149.1325 -0.08
151.1119 C10H15O+ 1 151.1117 1.23
155.0854 C12H11+ 1 155.0855 -0.85
157.1012 C12H13+ 1 157.1012 -0.12
159.1168 C12H15+ 1 159.1168 -0.07
161.0959 C11H13O+ 1 161.0961 -1.12
161.1325 C12H17+ 1 161.1325 -0.03
163.1117 C11H15O+ 1 163.1117 -0.04
163.148 C12H19+ 1 163.1481 -1.02
165.1274 C11H17O+ 1 165.1274 -0.09
169.101 C13H13+ 1 169.1012 -1.16
171.1167 C13H15+ 1 171.1168 -0.85
173.1325 C13H17+ 1 173.1325 -0.1
175.1118 C12H15O+ 1 175.1117 0.59
175.1482 C13H19+ 1 175.1481 0.28
177.1274 C12H17O+ 1 177.1274 0.01
179.1424 C12H19O+ 1 179.143 -3.36
181.1015 C14H13+ 1 181.1012 1.54
183.1168 C14H15+ 1 183.1168 -0.36
185.1327 C14H17+ 1 185.1325 1.16
187.1117 C13H15O+ 1 187.1117 -0.15
187.1481 C14H19+ 1 187.1481 -0.36
189.1275 C13H17O+ 1 189.1274 0.62
189.1636 C14H21+ 1 189.1638 -1.12
191.143 C13H19O+ 1 191.143 -0.3
195.1168 C15H15+ 1 195.1168 -0.1
197.1325 C15H17+ 1 197.1325 0.02
199.1483 C15H19+ 1 199.1481 0.76
201.1271 C14H17O+ 1 201.1274 -1.43
201.1637 C15H21+ 1 201.1638 -0.56
203.1431 C14H19O+ 1 203.143 0.22
209.132 C16H17+ 1 209.1325 -2.09
211.1484 C16H19+ 1 211.1481 1.45
213.164 C16H21+ 1 213.1638 1.06
215.143 C15H19O+ 1 215.143 -0.06
215.1793 C16H23+ 1 215.1794 -0.38
217.1584 C15H21O+ 1 217.1587 -1.41
223.1485 C17H19+ 1 223.1481 1.62
225.1636 C17H21+ 1 225.1638 -0.79
227.1429 C16H19O+ 1 227.143 -0.55
227.1797 C17H23+ 1 227.1794 1.16
229.1585 C16H21O+ 1 229.1587 -0.76
231.1741 C16H23O+ 1 231.1743 -1.03
237.1636 C18H21+ 1 237.1638 -0.9
239.1796 C18H23+ 1 239.1794 0.68
241.1587 C17H21O+ 1 241.1587 0.13
251.1792 C19H23+ 1 251.1794 -0.79
253.1952 C19H25+ 1 253.1951 0.4
255.1746 C18H23O+ 1 255.1743 1.13
255.2106 C19H27+ 1 255.2107 -0.39
257.1895 C18H25O+ 1 257.19 -1.98
269.1902 C19H25O+ 1 269.19 0.83
271.2051 C19H27O+ 1 271.2056 -2.06
273.2207 C19H29O+ 1 273.2213 -2.34
279.2109 C21H27+ 1 279.2107 0.73
297.2211 C21H29O+ 1 297.2213 -0.54
315.2315 C21H31O2+ 1 315.2319 -1.11
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
53.0386 5026.3 1
55.0178 13619.2 5
55.0543 9790.9 3
57.0334 2840.3 1
67.0541 25841 10
69.0336 4516.2 1
69.0698 28736.7 11
71.0491 22608.1 8
79.0542 90853 35
81.0699 126999.9 50
83.0491 99135.1 39
83.0856 6100 2
85.0648 77890.5 30
91.0542 24781.6 9
93.0699 60091.6 23
95.0493 7978.3 3
95.0855 96712.6 38
97.0648 2528907.8 999
99.0805 4417.2 1
105.0699 57317.6 22
107.0491 9584.5 3
107.0856 67911.4 26
109.0648 2304891.8 910
111.0804 10497.6 4
113.0961 3659.3 1
117.0697 13084.7 5
119.0855 77564 30
121.0649 23823 9
121.1011 76647 30
123.0804 201901.4 79
123.1168 10797.2 4
125.0963 3530.5 1
129.07 7944 3
131.0855 47396.6 18
133.1011 77982.8 30
135.0804 7958.7 3
135.1167 35416.3 13
137.0962 33412.6 13
137.1324 5690.4 2
143.0855 21649.2 8
145.1011 73026.5 28
147.0803 6299.6 2
147.1168 70961.6 28
149.0961 25032.3 9
149.1325 28276 11
151.1119 11415.8 4
155.0854 5614.5 2
157.1012 41184 16
159.1168 81863.8 32
161.0959 5126.1 2
161.1325 42669.2 16
163.1117 39900.6 15
163.148 11806.5 4
165.1274 2955 1
169.101 15497.1 6
171.1167 40141.7 15
173.1325 67424 26
175.1118 9088.8 3
175.1482 20658.9 8
177.1274 51304.3 20
179.1424 3332.4 1
181.1015 3051.1 1
183.1168 22247 8
185.1327 26786.8 10
187.1117 6630 2
187.1481 30848.7 12
189.1275 23576.5 9
189.1636 10512.3 4
191.143 16820.7 6
195.1168 9698.1 3
197.1325 23540 9
199.1483 26403.5 10
201.1271 4382.4 1
201.1637 24527.6 9
203.1431 5735.9 2
209.132 9791 3
211.1484 14401.6 5
213.164 26608 10
215.143 7441.3 2
215.1793 21382.5 8
217.1584 3552.8 1
223.1485 18918.1 7
225.1636 3370.3 1
227.1429 4353.1 1
227.1797 18841 7
229.1585 9381.3 3
231.1741 4597.2 1
237.1636 7548.9 2
239.1796 35588.6 14
241.1587 7551.5 2
251.1792 3426.6 1
253.1952 11819.6 4
255.1746 6568.9 2
255.2106 40493.2 15
257.1895 8444.2 3
269.1902 3131.9 1
271.2051 2917.3 1
273.2207 9426.9 3
279.2109 31125.2 12
297.2211 41137 16
315.2315 26273.2 10
//
