ACCESSION: MSBNK-LCSB-LU055202
RECORD_TITLE: Betamethasone; LC-ESI-QFT; MS2; CE: 30; 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 552
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 8704
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8702
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Betamethasone
CH$NAME: (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₉FO₅
CH$EXACT_MASS: 392.1999
CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
CH$LINK: CAS 50-02-2
CH$LINK: CHEBI 3077
CH$LINK: KEGG C06848
CH$LINK: PUBCHEM CID:9782
CH$LINK: INCHIKEY UREBDLICKHMUKA-DVTGEIKXSA-N
CH$LINK: CHEMSPIDER 9399

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 16.590 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 393.2072
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3262696.3125
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$SPLASH: splash10-00bj-0961000000-679695d2aa4e97bdbf5d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0855 C7H11+ 2 95.0855 0.09
  105.0335 C7H5O+ 2 105.0335 -0.36
  107.0853 C8H11+ 2 107.0855 -2.29
  109.1012 C8H13+ 2 109.1012 0.28
  119.0855 C9H11+ 2 119.0855 -0.26
  121.0647 C8H9O+ 2 121.0648 -0.62
  121.1012 C9H13+ 2 121.1012 -0.19
  123.0808 C8H11O+ 2 123.0804 3.05
  131.0856 C10H11+ 2 131.0855 0.83
  135.0805 C9H11O+ 2 135.0804 0.39
  147.0805 C10H11O+ 2 147.0804 0.67
  149.0962 C10H13O+ 2 149.0961 1
  153.0911 C9H13O2+ 2 153.091 0.42
  159.0806 C11H11O+ 2 159.0804 1.13
  161.0961 C11H13O+ 2 161.0961 0.21
  171.0807 C12H11O+ 2 171.0804 1.43
  173.0962 C12H13O+ 2 173.0961 0.39
  187.0753 C12H11O2+ 2 187.0754 -0.43
  187.1119 C13H15O+ 2 187.1117 1.07
  197.0966 C14H13O+ 2 197.0961 2.62
  211.112 C15H15O+ 2 211.1117 1.27
  215.1067 C14H15O2+ 2 215.1067 0.05
  223.1126 C13H16FO2+ 2 223.1129 -1.28
  225.1277 C16H17O+ 2 225.1274 1.35
  235.112 C17H15O+ 2 235.1117 1.09
  237.1278 C17H17O+ 2 237.1274 1.71
  249.1275 C18H17O+ 2 249.1274 0.54
  263.1427 C19H19O+ 2 263.143 -1.24
  267.138 C18H19O2+ 2 267.138 0.26
  277.1588 C20H21O+ 2 277.1587 0.29
  279.1743 C20H23O+ 2 279.1743 0
  309.1847 C21H25O2+ 2 309.1849 -0.82
  325.179 C21H25O3+ 2 325.1798 -2.61
  337.1798 C22H25O3+ 2 337.1798 0.07
  393.2096 C22H30FO5+ 1 393.2072 6.18
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  95.0855 3960.4 180
  105.0335 2994.6 136
  107.0853 4957.9 226
  109.1012 1847.7 84
  119.0855 2424.1 110
  121.0647 3415.4 155
  121.1012 3786.6 172
  123.0808 2934.6 133
  131.0856 1839.1 83
  135.0805 7271.3 331
  147.0805 19186.3 875
  149.0962 4732.2 216
  153.0911 5913.9 269
  159.0806 4945.8 225
  161.0961 4517.3 206
  171.0807 13586.2 620
  173.0962 9335.1 426
  187.0753 3373.6 153
  187.1119 2384.8 108
  197.0966 3507.7 160
  211.112 4951.9 226
  215.1067 3773.7 172
  223.1126 4136.8 188
  225.1277 2446.3 111
  235.112 4631.3 211
  237.1278 10987.2 501
  249.1275 3268.4 149
  263.1427 5498.6 250
  267.138 2093.5 95
  277.1588 6143.9 280
  279.1743 21886.2 999
  309.1847 2818.4 128
  325.179 1889.4 86
  337.1798 4907.8 224
  393.2096 5379.3 245
//