ACCESSION: MSBNK-LCSB-LU055004
RECORD_TITLE: Progesterone; LC-ESI-QFT; MS2; CE: 60; 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 9793
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9791
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 6470471.25
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$SPLASH: splash10-052b-8900000000-f48571af87b6cd7d4ed0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 -0.56
  53.0386 C4H5+ 1 53.0386 0.87
  55.0179 C3H3O+ 1 55.0178 0.67
  55.0542 C4H7+ 1 55.0542 -0.18
  57.0337 C3H5O+ 1 57.0335 3.09
  65.0386 C5H5+ 1 65.0386 0.1
  67.0542 C5H7+ 1 67.0542 -0.02
  69.0334 C4H5O+ 1 69.0335 -0.65
  69.0698 C5H9+ 1 69.0699 -0.44
  71.0492 C4H7O+ 1 71.0491 0.28
  79.0542 C6H7+ 1 79.0542 -0.01
  81.0699 C6H9+ 1 81.0699 0.11
  83.0491 C5H7O+ 1 83.0491 -0.15
  83.0856 C6H11+ 1 83.0855 0.48
  85.0648 C5H9O+ 1 85.0648 0.02
  91.0542 C7H7+ 1 91.0542 0.02
  93.0699 C7H9+ 1 93.0699 0.3
  94.0413 C6H6O+ 1 94.0413 -0.15
  95.0492 C6H7O+ 1 95.0491 0.51
  95.0856 C7H11+ 1 95.0855 0.49
  97.0648 C6H9O+ 1 97.0648 0.38
  103.0541 C8H7+ 1 103.0542 -1.56
  105.0699 C8H9+ 1 105.0699 0.57
  107.049 C7H7O+ 1 107.0491 -0.92
  107.0856 C8H11+ 1 107.0855 0.64
  109.0648 C7H9O+ 1 109.0648 0.35
  111.0804 C7H11O+ 1 111.0804 -0.06
  117.07 C9H9+ 1 117.0699 0.97
  119.0856 C9H11+ 1 119.0855 0.44
  121.0648 C8H9O+ 1 121.0648 0.26
  121.1012 C9H13+ 1 121.1012 0
  123.0805 C8H11O+ 1 123.0804 0.14
  128.0618 C10H8+ 1 128.0621 -1.84
  129.0699 C10H9+ 1 129.0699 0.09
  131.0856 C10H11+ 1 131.0855 0.36
  133.1012 C10H13+ 1 133.1012 0.4
  135.0804 C9H11O+ 1 135.0804 -0.18
  135.1169 C10H15+ 1 135.1168 0.55
  137.0961 C9H13O+ 1 137.0961 0.42
  142.0778 C11H10+ 1 142.0777 0.64
  143.0856 C11H11+ 1 143.0855 0.44
  144.0933 C11H12+ 1 144.0934 -0.18
  145.1012 C11H13+ 1 145.1012 0.37
  147.0802 C10H11O+ 1 147.0804 -1.3
  147.1168 C11H15+ 1 147.1168 -0.22
  149.0965 C10H13O+ 1 149.0961 2.44
  149.1324 C11H17+ 1 149.1325 -0.49
  155.0854 C12H11+ 1 155.0855 -1.05
  156.0933 C12H12+ 1 156.0934 -0.14
  157.1012 C12H13+ 1 157.1012 0.08
  158.1088 C12H14+ 1 158.109 -1.45
  159.1168 C12H15+ 1 159.1168 0.02
  161.096 C11H13O+ 1 161.0961 -0.55
  161.1323 C12H17+ 1 161.1325 -0.98
  163.1118 C11H15O+ 1 163.1117 0.43
  163.1481 C12H19+ 1 163.1481 0.1
  168.0928 C13H12+ 1 168.0934 -3.37
  169.1014 C13H13+ 1 169.1012 1.45
  171.1168 C13H15+ 1 171.1168 -0.4
  173.1326 C13H17+ 1 173.1325 0.87
  175.1124 C12H15O+ 1 175.1117 3.64
  175.148 C13H19+ 1 175.1481 -0.5
  177.1271 C12H17O+ 1 177.1274 -1.37
  181.1009 C14H13+ 1 181.1012 -1.33
  182.1093 C14H14+ 1 182.109 1.71
  183.1172 C14H15+ 1 183.1168 1.89
  185.1329 C14H17+ 1 185.1325 2.07
  187.1482 C14H19+ 1 187.1481 0.29
  189.1272 C13H17O+ 1 189.1274 -0.75
  189.1638 C14H21+ 1 189.1638 0.33
  195.1169 C15H15+ 1 195.1168 0.6
  197.1323 C15H17+ 1 197.1325 -1.06
  199.1479 C15H19+ 1 199.1481 -0.92
  201.1635 C15H21+ 1 201.1638 -1.47
  209.1323 C16H17+ 1 209.1325 -1
  211.1477 C16H19+ 1 211.1481 -2.16
  213.1633 C16H21+ 1 213.1638 -2.01
  215.1795 C16H23+ 1 215.1794 0.54
  223.1481 C17H19+ 1 223.1481 -0.09
  237.1637 C18H21+ 1 237.1638 -0.45
  239.1788 C18H23+ 1 239.1794 -2.82
  253.1942 C19H25+ 1 253.1951 -3.57
  255.21 C19H27+ 1 255.2107 -2.67
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  53.0022 5231.8 2
  53.0386 9612.6 5
  55.0179 26868.6 13
  55.0542 19010.6 9
  57.0337 2618.8 1
  65.0386 9011.2 4
  67.0542 69732.9 36
  69.0334 7968 4
  69.0698 59150.7 30
  71.0492 22038.4 11
  79.0542 244579 127
  81.0699 254655.1 132
  83.0491 88146.2 45
  83.0856 6764.8 3
  85.0648 33189.9 17
  91.0542 71020.9 36
  93.0699 102517.3 53
  94.0413 7619.6 3
  95.0492 24664.1 12
  95.0856 119157.6 62
  97.0648 1919038.4 999
  103.0541 3049.1 1
  105.0699 90503.8 47
  107.049 13526.3 7
  107.0856 66615 34
  109.0648 1895069.6 986
  111.0804 10206.5 5
  117.07 19954 10
  119.0856 79356 41
  121.0648 20553.9 10
  121.1012 45679.3 23
  123.0805 191608.3 99
  128.0618 3546.5 1
  129.0699 15601.5 8
  131.0856 60126.2 31
  133.1012 58284.8 30
  135.0804 3578.7 1
  135.1169 19562.6 10
  137.0961 12360.9 6
  142.0778 5398.1 2
  143.0856 27445.7 14
  144.0933 5574.7 2
  145.1012 67409 35
  147.0802 4417.3 2
  147.1168 37335.2 19
  149.0965 13247.6 6
  149.1324 14315.9 7
  155.0854 8090.3 4
  156.0933 6168.2 3
  157.1012 36131.7 18
  158.1088 4003.9 2
  159.1168 62206.9 32
  161.096 4991.9 2
  161.1323 18972 9
  163.1118 22110 11
  163.1481 4400.6 2
  168.0928 2350.9 1
  169.1014 10434.9 5
  171.1168 28208.2 14
  173.1326 30799.4 16
  175.1124 3734.4 1
  175.148 4970.6 2
  177.1271 7411.8 3
  181.1009 4675.1 2
  182.1093 2741 1
  183.1172 13405.9 6
  185.1329 13599 7
  187.1482 11242.8 5
  189.1272 4515.7 2
  189.1638 3502.6 1
  195.1169 6461.8 3
  197.1323 7670.9 3
  199.1479 12514.8 6
  201.1635 6291 3
  209.1323 7199.6 3
  211.1477 4979.8 2
  213.1633 7980.7 4
  215.1795 3675 1
  223.1481 3760.3 1
  237.1637 2944 1
  239.1788 6943.2 3
  253.1942 3058.7 1
  255.21 2471.5 1
//