ACCESSION: MSBNK-LCSB-LU116801
RECORD_TITLE: Fluorometholone; LC-ESI-QFT; MS2; CE: 15; 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 1168
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8931
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8930
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Fluorometholone
CH$NAME: (6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₉FO₄
CH$EXACT_MASS: 376.2050
CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(C)=O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12
CH$IUPAC: InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1
CH$LINK: CAS 426-13-1
CH$LINK: CHEBI 31625
CH$LINK: KEGG D01367
CH$LINK: PUBCHEM CID:9878
CH$LINK: INCHIKEY FAOZLTXFLGPHNG-KNAQIMQKSA-N
CH$LINK: CHEMSPIDER 9494

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 16.967 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 377.2123
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7246455.5
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$SPLASH: splash10-009i-0489000000-71ddbea45e2c26a62a27
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  85.0649 C5H9O+ 2 85.0648 1.12
  95.0855 C7H11+ 2 95.0855 -0.67
  99.0805 C6H11O+ 2 99.0804 0.33
  101.0598 C5H9O2+ 2 101.0597 0.93
  107.0857 C8H11+ 2 107.0855 1.56
  109.0649 C7H9O+ 2 109.0648 0.56
  111.0804 C7H11O+ 2 111.0804 -0.2
  119.0858 C9H11+ 2 119.0855 2.13
  121.0649 C8H9O+ 2 121.0648 0.71
  123.0804 C8H11O+ 2 123.0804 -0.24
  125.0599 C7H9O2+ 2 125.0597 1.23
  135.0804 C9H11O+ 2 135.0804 -0.03
  137.0965 C9H13O+ 2 137.0961 2.9
  139.0754 C8H11O2+ 2 139.0754 0.1
  145.1012 C11H13+ 2 145.1012 0.38
  147.0807 C10H11O+ 2 147.0804 1.6
  149.0961 C10H13O+ 2 149.0961 -0.23
  151.0757 C9H11O2+ 2 151.0754 1.99
  161.0962 C11H13O+ 2 161.0961 0.9
  163.0753 C10H11O2+ 2 163.0754 -0.24
  163.1117 C11H15O+ 2 163.1117 -0.11
  165.0911 C10H13O2+ 2 165.091 0.72
  171.117 C13H15+ 2 171.1168 1.3
  173.0961 C12H13O+ 2 173.0961 -0.14
  175.1118 C12H15O+ 2 175.1117 0.07
  177.0912 C11H13O2+ 2 177.091 0.84
  179.0872 C11H12FO+ 2 179.0867 2.9
  185.0963 C13H13O+ 2 185.0961 1.38
  187.1118 C13H15O+ 2 187.1117 0.1
  189.1073 C13H14F+ 1 189.1074 -0.76
  189.1276 C13H17O+ 2 189.1274 1.19
  191.123 C13H16F+ 1 191.1231 -0.39
  193.1027 C12H14FO+ 2 193.1023 1.84
  197.0961 C14H13O+ 2 197.0961 0.16
  199.1119 C14H15O+ 2 199.1117 0.67
  201.0911 C13H13O2+ 2 201.091 0.45
  211.1117 C15H15O+ 2 211.1117 -0.07
  213.1275 C15H17O+ 2 213.1274 0.71
  217.1221 C14H17O2+ 2 217.1223 -0.98
  223.1115 C16H15O+ 2 223.1117 -0.9
  225.1274 C16H17O+ 2 225.1274 0.25
  227.1065 C15H15O2+ 2 227.1067 -0.66
  229.1224 C15H17O2+ 2 229.1223 0.53
  231.138 C15H19O2+ 2 231.138 0.06
  233.1338 C15H18FO+ 2 233.1336 0.69
  237.1276 C17H17O+ 2 237.1274 0.81
  239.1434 C17H19O+ 2 239.143 1.56
  249.1272 C18H17O+ 2 249.1274 -0.83
  251.1432 C18H19O+ 2 251.143 0.5
  253.1589 C18H21O+ 2 253.1587 0.9
  263.1433 C19H19O+ 2 263.143 0.91
  267.1382 C18H19O2+ 2 267.138 0.79
  269.1539 C18H21O2+ 2 269.1536 1.05
  277.1592 C20H21O+ 2 277.1587 1.71
  278.1669 C20H22O+ 2 278.1665 1.23
  279.1746 C20H23O+ 2 279.1743 0.75
  281.1536 C19H21O2+ 2 281.1536 -0.15
  293.1897 C21H25O+ 2 293.19 -0.98
  295.1693 C20H23O2+ 2 295.1693 0.24
  297.1851 C20H25O2+ 2 297.1849 0.69
  303.1746 C22H23O+ 2 303.1743 0.86
  321.1853 C22H25O2+ 2 321.1849 1.18
  339.1959 C22H27O3+ 2 339.1955 1.37
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  85.0649 12062.6 38
  95.0855 9899.5 31
  99.0805 4856.3 15
  101.0598 7385.8 23
  107.0857 2994.6 9
  109.0649 13002.3 41
  111.0804 2743.8 8
  119.0858 2472.2 7
  121.0649 5648.8 18
  123.0804 10358.2 33
  125.0599 11644.3 37
  135.0804 35106.3 112
  137.0965 5966.1 19
  139.0754 10036.8 32
  145.1012 9832 31
  147.0807 4015.1 12
  149.0961 10684.3 34
  151.0757 2712.2 8
  161.0962 35033.6 112
  163.0753 2385.2 7
  163.1117 2530.5 8
  165.0911 47348.7 152
  171.117 3477.1 11
  173.0961 10684.7 34
  175.1118 10570.8 34
  177.0912 10127.5 32
  179.0872 2631.9 8
  185.0963 17638.2 56
  187.1118 10656.7 34
  189.1073 2984.7 9
  189.1276 5250.4 16
  191.123 2439.7 7
  193.1027 4157.5 13
  197.0961 2189.4 7
  199.1119 5611.3 18
  201.0911 6271 20
  211.1117 3705.1 11
  213.1275 7786.2 25
  217.1221 9626.5 30
  223.1115 3741.7 12
  225.1274 4188 13
  227.1065 2840.3 9
  229.1224 12840.1 41
  231.138 5608.1 18
  233.1338 6350.1 20
  237.1276 30036.3 96
  239.1434 7233.9 23
  249.1272 12062.2 38
  251.1432 70307.6 226
  253.1589 6929 22
  263.1433 4761.8 15
  267.1382 12673.6 40
  269.1539 16532.6 53
  277.1592 13752.1 44
  278.1669 5544 17
  279.1746 309228.2 995
  281.1536 4392.2 14
  293.1897 18805.7 60
  295.1693 17846.6 57
  297.1851 54843.4 176
  303.1746 68631 220
  321.1853 275318.7 885
  339.1959 310467.7 999
//