ACCESSION: MSBNK-LCSB-LU055005
RECORD_TITLE: Progesterone; LC-ESI-QFT; MS2; CE: 75; 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 9779
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9777
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 5663065.125
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-9600000000-d5c6bfee5da4c911335c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.52
53.0386 C4H5+ 1 53.0386 0.22
55.0179 C3H3O+ 1 55.0178 0.18
55.0542 C4H7+ 1 55.0542 0.03
57.0335 C3H5O+ 1 57.0335 0.35
65.0386 C5H5+ 1 65.0386 -0.26
66.0463 C5H6+ 1 66.0464 -1.58
67.0542 C5H7+ 1 67.0542 -0.59
69.0335 C4H5O+ 1 69.0335 -0.32
69.0698 C5H9+ 1 69.0699 -0.44
71.0491 C4H7O+ 1 71.0491 -0.9
77.0385 C6H5+ 1 77.0386 -1.32
79.0542 C6H7+ 1 79.0542 -0.3
81.0699 C6H9+ 1 81.0699 0.02
83.0491 C5H7O+ 1 83.0491 -0.52
83.0854 C6H11+ 1 83.0855 -1.26
85.0648 C5H9O+ 1 85.0648 0.2
91.0542 C7H7+ 1 91.0542 0.02
93.0699 C7H9+ 1 93.0699 0.22
94.0413 C6H6O+ 1 94.0413 -0.48
95.0492 C6H7O+ 1 95.0491 0.18
95.0855 C7H11+ 1 95.0855 0.09
97.0648 C6H9O+ 1 97.0648 0.07
103.0541 C8H7+ 1 103.0542 -1.26
105.0699 C8H9+ 1 105.0699 -0.15
107.0492 C7H7O+ 1 107.0491 0.22
107.0855 C8H11+ 1 107.0855 -0.01
108.0568 C7H8O+ 1 108.057 -1.37
109.0648 C7H9O+ 1 109.0648 0
111.0803 C7H11O+ 1 111.0804 -1.09
115.0542 C9H7+ 1 115.0542 -0.35
117.0699 C9H9+ 1 117.0699 0.06
119.0855 C9H11+ 1 119.0855 -0.01
121.0647 C8H9O+ 1 121.0648 -0.56
121.1012 C9H13+ 1 121.1012 0
123.0804 C8H11O+ 1 123.0804 -0.11
128.062 C10H8+ 1 128.0621 -0.65
129.0698 C10H9+ 1 129.0699 -0.62
130.0777 C10H10+ 1 130.0777 0.11
131.0855 C10H11+ 1 131.0855 0.13
133.1011 C10H13+ 1 133.1012 -0.63
135.0805 C9H11O+ 1 135.0804 0.28
135.1168 C10H15+ 1 135.1168 -0.35
137.0961 C9H13O+ 1 137.0961 -0.24
141.0699 C11H9+ 1 141.0699 -0.02
142.0775 C11H10+ 1 142.0777 -1.29
143.0854 C11H11+ 1 143.0855 -0.62
144.0933 C11H12+ 1 144.0934 -0.6
145.1011 C11H13+ 1 145.1012 -0.26
147.1168 C11H15+ 1 147.1168 -0.22
148.0881 C10H12O+ 1 148.0883 -1.07
149.0961 C10H13O+ 1 149.0961 0.29
149.1325 C11H17+ 1 149.1325 0.33
155.0856 C12H11+ 1 155.0855 0.72
156.0934 C12H12+ 1 156.0934 0.25
157.1013 C12H13+ 1 157.1012 0.76
158.1089 C12H14+ 1 158.109 -0.87
159.0807 C11H11O+ 1 159.0804 1.8
159.1169 C12H15+ 1 159.1168 0.5
161.1325 C12H17+ 1 161.1325 -0.03
163.1118 C11H15O+ 1 163.1117 0.34
165.07 C13H9+ 1 165.0699 0.86
166.0772 C13H10+ 1 166.0777 -2.8
167.0858 C13H11+ 1 167.0855 1.43
168.0932 C13H12+ 1 168.0934 -0.83
169.1012 C13H13+ 1 169.1012 0.1
171.1167 C13H15+ 1 171.1168 -1.03
173.1325 C13H17+ 1 173.1325 0.08
177.127 C12H17O+ 1 177.1274 -1.97
181.1012 C14H13+ 1 181.1012 0.1
182.1092 C14H14+ 1 182.109 1.21
183.1167 C14H15+ 1 183.1168 -0.45
185.1322 C14H17+ 1 185.1325 -1.31
187.148 C14H19+ 1 187.1481 -0.93
195.1167 C15H15+ 1 195.1168 -0.89
197.1326 C15H17+ 1 197.1325 0.72
199.1484 C15H19+ 1 199.1481 1.15
223.148 C17H19+ 1 223.1481 -0.71
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
53.0022 13549.7 8
53.0386 33576.3 21
55.0179 56627.6 36
55.0542 43619.9 28
57.0335 8466.8 5
65.0386 19583.5 12
66.0463 7500.4 4
67.0542 151933.4 97
69.0335 14582.2 9
69.0698 94928.8 61
71.0491 24786.1 15
77.0385 5293.1 3
79.0542 513192.4 330
81.0699 446344.1 287
83.0491 86503.7 55
83.0854 4511.7 2
85.0648 12590.9 8
91.0542 166868.2 107
93.0699 125218.2 80
94.0413 16584 10
95.0492 56006.7 36
95.0855 129866.8 83
97.0648 1552701 999
103.0541 6371.9 4
105.0699 138937.9 89
107.0492 24950.8 16
107.0855 58715.8 37
108.0568 6782.7 4
109.0648 1429803.1 919
111.0803 5359.6 3
115.0542 9254.1 5
117.0699 32095 20
119.0855 80032.5 51
121.0647 20583.3 13
121.1012 25483.4 16
123.0804 163631.2 105
128.062 8563.1 5
129.0698 26392 16
130.0777 12313.1 7
131.0855 67214.6 43
133.1011 34634 22
135.0805 3876.7 2
135.1168 7802.2 5
137.0961 3782 2
141.0699 4477.6 2
142.0775 12364.1 7
143.0854 28286.6 18
144.0933 10129.6 6
145.1011 46877.7 30
147.1168 21089.7 13
148.0881 5979 3
149.0961 8395.5 5
149.1325 3239.6 2
155.0856 10426.6 6
156.0934 9875 6
157.1013 21876.9 14
158.1089 6320.3 4
159.0807 2853.3 1
159.1169 22665.9 14
161.1325 5258.7 3
163.1118 10389.6 6
165.07 6241.1 4
166.0772 4389.4 2
167.0858 3911.2 2
168.0932 5798.6 3
169.1012 10962.4 7
171.1167 15397.1 9
173.1325 7835.7 5
177.127 4095.5 2
181.1012 4454.3 2
182.1092 3027.4 1
183.1167 5880.6 3
185.1322 5127.3 3
187.148 2313.8 1
195.1167 4589.4 2
197.1326 5397.7 3
199.1484 2752.4 1
223.148 3014.1 1
//
