ACCESSION: MSBNK-LCSB-LU055006
RECORD_TITLE: Progesterone; LC-ESI-QFT; MS2; CE: 90; 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 9731
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9729
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 6339314.8125
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: splash10-054k-9400000000-5f226857886cb3984a4b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.59
53.0386 C4H5+ 1 53.0386 0.79
55.0179 C3H3O+ 1 55.0178 0.25
55.0542 C4H7+ 1 55.0542 0.38
57.0336 C3H5O+ 1 57.0335 1.22
65.0386 C5H5+ 1 65.0386 -0.26
66.0463 C5H6+ 1 66.0464 -1.24
67.0542 C5H7+ 1 67.0542 -0.25
69.0335 C4H5O+ 1 69.0335 -0.43
69.0699 C5H9+ 1 69.0699 -0.22
71.0491 C4H7O+ 1 71.0491 -0.04
77.0385 C6H5+ 1 77.0386 -1.62
79.0542 C6H7+ 1 79.0542 -0.01
81.0699 C6H9+ 1 81.0699 0.21
83.0491 C5H7O+ 1 83.0491 -0.24
85.0649 C5H9O+ 1 85.0648 1.81
91.0543 C7H7+ 1 91.0542 0.27
93.0699 C7H9+ 1 93.0699 0.55
94.0413 C6H6O+ 1 94.0413 0.33
95.0492 C6H7O+ 1 95.0491 0.51
95.0856 C7H11+ 1 95.0855 0.33
97.0648 C6H9O+ 1 97.0648 0.38
103.0542 C8H7+ 1 103.0542 -0.3
105.0699 C8H9+ 1 105.0699 0.36
107.0491 C7H7O+ 1 107.0491 -0.35
107.0855 C8H11+ 1 107.0855 0.14
108.057 C7H8O+ 1 108.057 0.04
109.0648 C7H9O+ 1 109.0648 0.35
111.0804 C7H11O+ 1 111.0804 -0.68
115.0543 C9H7+ 1 115.0542 0.38
117.0699 C9H9+ 1 117.0699 -0.01
119.0856 C9H11+ 1 119.0855 0.57
121.0648 C8H9O+ 1 121.0648 0.38
121.1012 C9H13+ 1 121.1012 -0.06
123.0804 C8H11O+ 1 123.0804 -0.17
128.0621 C10H8+ 1 128.0621 0.54
129.0699 C10H9+ 1 129.0699 0.56
130.0777 C10H10+ 1 130.0777 -0.24
131.0856 C10H11+ 1 131.0855 0.25
133.1011 C10H13+ 1 133.1012 -0.86
135.1167 C10H15+ 1 135.1168 -0.8
141.0698 C11H9+ 1 141.0699 -0.78
142.0778 C11H10+ 1 142.0777 0.64
143.0856 C11H11+ 1 143.0855 0.23
144.0933 C11H12+ 1 144.0934 -0.6
145.1012 C11H13+ 1 145.1012 0.47
147.0807 C10H11O+ 1 147.0804 1.91
147.1167 C11H15+ 1 147.1168 -0.53
148.0879 C10H12O+ 1 148.0883 -2.31
149.0959 C10H13O+ 1 149.0961 -1.56
155.0857 C12H11+ 1 155.0855 1.21
156.0934 C12H12+ 1 156.0934 0.35
157.1014 C12H13+ 1 157.1012 1.14
158.1087 C12H14+ 1 158.109 -2.03
159.1166 C12H15+ 1 159.1168 -1.13
165.0697 C13H9+ 1 165.0699 -1.08
166.0774 C13H10+ 1 166.0777 -2.07
167.0855 C13H11+ 1 167.0855 -0.03
168.0933 C13H12+ 1 168.0934 -0.1
169.1011 C13H13+ 1 169.1012 -0.35
171.1163 C13H15+ 1 171.1168 -2.99
181.1008 C14H13+ 1 181.1012 -2.34
183.1166 C14H15+ 1 183.1168 -1.36
185.1326 C14H17+ 1 185.1325 0.42
195.1165 C15H15+ 1 195.1168 -1.82
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
53.0022 27192.9 25
53.0386 85611.2 79
55.0179 103461.8 95
55.0542 69447 64
57.0336 14554.6 13
65.0386 55155.1 50
66.0463 9196.9 8
67.0542 192309.5 177
69.0335 23775.3 21
69.0699 128888.7 119
71.0491 15301.9 14
77.0385 12960.6 11
79.0542 708876.2 654
81.0699 529693.5 489
83.0491 66378.2 61
85.0649 5643.8 5
91.0543 267782.5 247
93.0699 107216 99
94.0413 33875.3 31
95.0492 114920.6 106
95.0856 104081.2 96
97.0648 1081475.4 999
103.0542 14387.5 13
105.0699 162214.1 149
107.0491 23124.4 21
107.0855 36549.9 33
108.057 8622.5 7
109.0648 882812.8 815
111.0804 3139.4 2
115.0543 16375.8 15
117.0699 43631.6 40
119.0856 59535.2 54
121.0648 21608.4 19
121.1012 9615.2 8
123.0804 90875.2 83
128.0621 23013.4 21
129.0699 37420.5 34
130.0777 13617.8 12
131.0856 47194.9 43
133.1011 19266.6 17
135.1167 3831 3
141.0698 12877.2 11
142.0778 20272.2 18
143.0856 29596.3 27
144.0933 8648.6 7
145.1012 25267.3 23
147.0807 2929 2
147.1167 3931.5 3
148.0879 4409.9 4
149.0959 5174.7 4
155.0857 14307.2 13
156.0934 9960.5 9
157.1014 14709.8 13
158.1087 5081.8 4
159.1166 9081.3 8
165.0697 6540 6
166.0774 4268.4 3
167.0855 8964.7 8
168.0933 3918.3 3
169.1011 5936.5 5
171.1163 3781.5 3
181.1008 4628 4
183.1166 6117.5 5
185.1326 4031.2 3
195.1165 2746 2
//
