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MassBank Record: MSBNK-LCSB-LU055005

Progesterone; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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
//

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