MassBank Record: UF415102



 Progesterone; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF415102
RECORD_TITLE: Progesterone; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4151

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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 26.182 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 315.2309 MS$FOCUSED_ION: PRECURSOR_M/Z 315.2319 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-vz00000000-fc9280df2a7dee451abb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0383 C6H5+ 1 77.0386 -3.16 79.054 C6H7+ 1 79.0542 -2.71 81.0697 C6H9+ 1 81.0699 -2.77 83.049 C5H7O+ 1 83.0491 -1.99 85.065 C5H9O+ 1 85.0648 2.23 91.054 C7H7+ 1 91.0542 -2.3 93.0697 C7H9+ 1 93.0699 -2.15 95.0853 C7H11+ 1 95.0855 -2.16 97.0645 C6H9O+ 1 97.0648 -2.61 105.0696 C8H9+ 1 105.0699 -2.45 107.0853 C8H11+ 1 107.0855 -2.24 109.0645 C7H9O+ 1 109.0648 -2.67 111.0799 C7H11O+ 1 111.0804 -4.6 117.0695 C9H9+ 1 117.0699 -2.82 119.0853 C9H11+ 1 119.0855 -2.05 121.0644 C8H9O+ 1 121.0648 -3.51 121.101 C9H13+ 1 121.1012 -1.19 123.0802 C8H11O+ 1 123.0804 -2.15 131.0852 C10H11+ 1 131.0855 -2.57 133.101 C10H13+ 1 133.1012 -1.32 135.1164 C10H15+ 1 135.1168 -3.39 143.0852 C11H11+ 1 143.0855 -2.1 145.1009 C11H13+ 1 145.1012 -1.83 147.1167 C11H15+ 1 147.1168 -1.14 149.0962 C10H13O+ 1 149.0961 1.02 149.1326 C11H17+ 1 149.1325 0.96 155.0854 C12H11+ 1 155.0855 -0.91 157.1009 C12H13+ 1 157.1012 -1.76 159.1166 C12H15+ 1 159.1168 -1.15 163.1117 C11H15O+ 1 163.1117 -0.17 171.1166 C13H15+ 1 171.1168 -1.42 173.1322 C13H17+ 1 173.1325 -1.46 183.117 C14H15+ 1 183.1168 1 197.1324 C15H17+ 1 197.1325 -0.6 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 77.0383 156814.3 13 79.054 1758817.9 149 81.0697 1846910.4 157 83.049 407395.3 34 85.065 53444 4 91.054 744047.4 63 93.0697 771940.6 65 95.0853 917283.8 78 97.0645 10551743 897 105.0696 913184.3 77 107.0853 435116.6 37 109.0645 11742224 999 111.0799 59466.4 5 117.0695 235232.5 20 119.0853 614503.1 52 121.0644 176699.1 15 121.101 251458.9 21 123.0802 1825108.1 155 131.0852 495028.4 42 133.101 370435.6 31 135.1164 82215.3 6 143.0852 197453.4 16 145.1009 435778.5 37 147.1167 158117.2 13 149.0962 69486.5 5 149.1326 48717.1 4 155.0854 86686.2 7 157.1009 139541.7 11 159.1166 230791.8 19 163.1117 70841.1 6 171.1166 119931.1 10 173.1322 153734.5 13 183.117 52177.8 4 197.1324 61494.6 5 //