MassBank Record: UF415103



 Progesterone; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF415103
RECORD_TITLE: Progesterone; LC-ESI-ITFT; MS2; CE: 35; 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
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: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$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$SPLASH: splash10-0002-0290000000-0f9dd31ff254325dd522 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 91.0539 C7H7+ 1 91.0542 -3.06 93.0698 C7H9+ 1 93.0699 -0.51 95.0852 C7H11+ 1 95.0855 -3.61 97.0646 C6H9O+ 1 97.0648 -2.14 105.0697 C8H9+ 1 105.0699 -2.01 107.0851 C8H11+ 1 107.0855 -4.02 109.0645 C7H9O+ 1 109.0648 -2.32 119.0853 C9H11+ 1 119.0855 -1.99 121.1011 C9H13+ 1 121.1012 -0.94 123.0803 C8H11O+ 1 123.0804 -1.53 131.0853 C10H11+ 1 131.0855 -1.41 133.101 C10H13+ 1 133.1012 -1.21 135.1166 C10H15+ 1 135.1168 -1.58 137.0958 C9H13O+ 1 137.0961 -1.9 143.0851 C11H11+ 1 143.0855 -2.85 145.101 C11H13+ 1 145.1012 -1.09 147.1166 C11H15+ 1 147.1168 -1.76 149.0961 C10H13O+ 1 149.0961 0.09 149.1319 C11H17+ 1 149.1325 -3.65 151.1116 C10H15O+ 1 151.1117 -0.79 155.0852 C12H11+ 1 155.0855 -1.8 157.1009 C12H13+ 1 157.1012 -1.96 159.1166 C12H15+ 1 159.1168 -1.72 161.1323 C12H17+ 1 161.1325 -0.82 163.1115 C11H15O+ 1 163.1117 -1.29 163.1485 C12H19+ 1 163.1481 2.21 165.1269 C11H17O+ 1 165.1274 -2.81 169.101 C13H13+ 1 169.1012 -0.84 171.1166 C13H15+ 1 171.1168 -1.24 173.0952 C12H13O+ 1 173.0961 -4.93 173.1322 C13H17+ 1 173.1325 -1.46 175.1115 C12H15O+ 1 175.1117 -1.62 175.1481 C13H19+ 1 175.1481 -0.28 177.127 C12H17O+ 1 177.1274 -2.44 179.1433 C12H19O+ 1 179.143 1.37 183.1165 C14H15+ 1 183.1168 -2 185.1323 C14H17+ 1 185.1325 -0.79 187.1115 C13H15O+ 1 187.1117 -1.12 187.148 C14H19+ 1 187.1481 -0.92 189.1271 C13H17O+ 1 189.1274 -1.57 189.1636 C14H21+ 1 189.1638 -1.05 191.1428 C13H19O+ 1 191.143 -1.13 195.1165 C15H15+ 1 195.1168 -1.89 197.1322 C15H17+ 1 197.1325 -1.61 199.1479 C15H19+ 1 199.1481 -0.94 201.1274 C14H17O+ 1 201.1274 0.06 201.1636 C15H21+ 1 201.1638 -1.12 203.1429 C14H19O+ 1 203.143 -0.73 205.1588 C14H21O+ 1 205.1587 0.52 207.1745 C14H23O+ 1 207.1743 0.63 209.1322 C16H17+ 1 209.1325 -1.42 211.148 C16H19+ 1 211.1481 -0.72 213.1272 C15H17O+ 1 213.1274 -0.92 213.1634 C16H21+ 1 213.1638 -1.75 215.1427 C15H19O+ 1 215.143 -1.59 215.1791 C16H23+ 1 215.1794 -1.7 217.1581 C15H21O+ 1 217.1587 -2.59 219.1738 C15H23O+ 1 219.1743 -2.59 223.1478 C17H19+ 1 223.1481 -1.35 225.1635 C17H21+ 1 225.1638 -1.03 227.1429 C16H19O+ 1 227.143 -0.61 227.1791 C17H23+ 1 227.1794 -1.46 229.1584 C16H21O+ 1 229.1587 -1.37 231.1743 C16H23O+ 1 231.1743 -0.34 233.1896 C16H25O+ 1 233.19 -1.48 237.1635 C18H21+ 1 237.1638 -1.29 239.1791 C18H23+ 1 239.1794 -1.56 241.1584 C17H21O+ 1 241.1587 -1.14 245.1896 C17H25O+ 1 245.19 -1.59 251.1793 C19H23+ 1 251.1794 -0.35 253.1949 C19H25+ 1 253.1951 -0.84 255.174 C18H23O+ 1 255.1743 -1.35 255.2103 C19H27+ 1 255.2107 -1.62 257.1897 C18H25O+ 1 257.19 -1.05 269.1899 C19H25O+ 1 269.19 -0.39 269.2259 C20H29+ 1 269.2264 -1.89 271.2054 C19H27O+ 1 271.2056 -0.84 273.2211 C19H29O+ 1 273.2213 -0.85 279.2103 C21H27+ 1 279.2107 -1.55 297.2209 C21H29O+ 1 297.2213 -1.21 315.2316 C21H31O2+ 1 315.2319 -0.8 PK$NUM_PEAK: 81 PK$PEAK: m/z int. rel.int. 91.0539 90747.3 4 93.0698 62339.1 2 95.0852 137022.3 6 97.0646 5340956 248 105.0697 151635.3 7 107.0851 107693.7 5 109.0645 3207637 148 119.0853 275655.8 12 121.1011 229529.8 10 123.0803 675053.6 31 131.0853 324748.7 15 133.101 265432 12 135.1166 256886.7 11 137.0958 134267 6 143.0851 188025.1 8 145.101 620288.3 28 147.1166 390869.5 18 149.0961 72406.4 3 149.1319 131778.8 6 151.1116 62863.1 2 155.0852 112402.4 5 157.1009 391465.2 18 159.1166 803673.9 37 161.1323 239062.3 11 163.1115 320940.1 14 163.1485 58846.9 2 165.1269 132325.3 6 169.101 185701.3 8 171.1166 584048.1 27 173.0952 71088.4 3 173.1322 712983 33 175.1115 122498.2 5 175.1481 260088.6 12 177.127 418352.1 19 179.1433 107129.5 4 183.1165 421893.2 19 185.1323 495257.8 23 187.1115 427286.8 19 187.148 297377.9 13 189.1271 601292.6 27 189.1636 269271.3 12 191.1428 291709.1 13 195.1165 196945.9 9 197.1322 704289.6 32 199.1479 433534.2 20 201.1274 294279.7 13 201.1636 1172261.4 54 203.1429 269029.8 12 205.1588 67665.5 3 207.1745 96532 4 209.1322 646457.1 30 211.148 399674.2 18 213.1272 165321.5 7 213.1634 941124.1 43 215.1427 1364609.4 63 215.1791 2273138 105 217.1581 178538.7 8 219.1738 438657.3 20 223.1478 1558533 72 225.1635 290377.9 13 227.1429 404732.9 18 227.1791 802794 37 229.1584 1161697.6 53 231.1743 163019.7 7 233.1896 799436.1 37 237.1635 694369 32 239.1791 2522876 117 241.1584 1421271.8 66 245.1896 961072.8 44 251.1793 388611.2 18 253.1949 1785665.4 82 255.174 549902.1 25 255.2103 2880795.5 133 257.1897 375766.9 17 269.1899 488613.5 22 269.2259 425096.6 19 271.2054 383204.5 17 273.2211 1908612.5 88 279.2103 9061188 420 297.2209 21510940 999 315.2316 1487259.9 69 //