ACCESSION: MSBNK-LCSB-LU066701
RECORD_TITLE: Betamethasone valerate; 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 667
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 9768
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9765
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Betamethasone valerate
CH$NAME: [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₇H₃₇FO₆
CH$EXACT_MASS: 476.2574
CH$SMILES: CCCCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CO
CH$IUPAC: InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1
CH$LINK: CAS 2152-44-5
CH$LINK: CHEBI 31277
CH$LINK: KEGG D01357
CH$LINK: PUBCHEM CID:16533
CH$LINK: INCHIKEY SNHRLVCMMWUAJD-SUYDQAKGSA-N
CH$LINK: CHEMSPIDER 15673

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 18.603 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 477.2647
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4172808.875
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$SPLASH: splash10-0a70-0359000000-bb7f5db0c6e72a7d461c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  85.0649 C5H9O+ 2 85.0648 1.36
  95.0857 C7H11+ 2 95.0855 1.3
  103.0755 C5H11O2+ 2 103.0754 1
  107.0856 C8H11+ 2 107.0855 0.92
  109.1013 C8H13+ 2 109.1012 1.25
  119.0857 C9H11+ 2 119.0855 1.21
  121.1011 C9H13+ 2 121.1012 -0.38
  123.0805 C8H11O+ 2 123.0804 0.51
  133.1012 C10H13+ 2 133.1012 0.29
  135.0805 C9H11O+ 2 135.0804 0.5
  137.0961 C9H13O+ 2 137.0961 0.09
  147.0805 C10H11O+ 2 147.0804 0.67
  149.096 C10H13O+ 2 149.0961 -0.63
  151.0752 C9H11O2+ 2 151.0754 -1.14
  153.0912 C9H13O2+ 2 153.091 1.41
  159.0804 C11H11O+ 2 159.0804 -0.21
  161.0961 C11H13O+ 2 161.0961 -0.08
  167.1068 C10H15O2+ 2 167.1067 1.09
  171.0806 C12H11O+ 2 171.0804 0.99
  173.0966 C12H13O+ 2 173.0961 2.86
  177.0915 C11H13O2+ 2 177.091 2.65
  185.0962 C13H13O+ 2 185.0961 0.63
  187.0755 C12H11O2+ 2 187.0754 0.79
  199.1121 C14H15O+ 2 199.1117 1.8
  209.0971 C12H14FO2+ 2 209.0972 -0.88
  213.1273 C15H17O+ 2 213.1274 -0.54
  237.1275 C17H17O+ 2 237.1274 0.42
  239.1067 C16H15O2+ 2 239.1067 0.05
  261.1271 C19H17O+ 2 261.1274 -1.06
  263.1431 C19H19O+ 2 263.143 0.04
  275.1434 C20H19O+ 2 275.143 1.36
  277.1588 C20H21O+ 2 277.1587 0.51
  279.1746 C20H23O+ 2 279.1743 0.76
  289.1592 C21H21O+ 2 289.1587 1.63
  291.1745 C21H23O+ 2 291.1743 0.61
  297.185 C20H25O2+ 2 297.1849 0.2
  301.1589 C22H21O+ 2 301.1587 0.53
  307.1695 C21H23O2+ 2 307.1693 0.63
  311.163 C20H23O3+ 2 311.1642 -3.61
  319.1695 C22H23O2+ 2 319.1693 0.86
  325.1799 C21H25O3+ 2 325.1798 0.3
  337.1801 C22H25O3+ 2 337.1798 0.98
  355.1906 C22H27O4+ 3 355.1904 0.63
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  85.0649 2100.1 9
  95.0857 4315.5 18
  103.0755 2139.8 9
  107.0856 9814.8 42
  109.1013 6687.2 29
  119.0857 2237 9
  121.1011 2819.6 12
  123.0805 9045 39
  133.1012 4580.9 19
  135.0805 7007.9 30
  137.0961 8778.5 38
  147.0805 16839.5 73
  149.096 6323.8 27
  151.0752 2364.2 10
  153.0912 30433.8 132
  159.0804 3907.3 16
  161.0961 6908.5 29
  167.1068 18969.5 82
  171.0806 9294.2 40
  173.0966 5937.5 25
  177.0915 4825.5 20
  185.0962 23541.8 102
  187.0755 13969.1 60
  199.1121 2650.4 11
  209.0971 2367.6 10
  213.1273 3214.2 13
  237.1275 2682.5 11
  239.1067 4069.9 17
  261.1271 5169.3 22
  263.1431 10655 46
  275.1434 9046.3 39
  277.1588 22493 97
  279.1746 176791.8 766
  289.1592 10842.9 47
  291.1745 33857 146
  297.185 14356.1 62
  301.1589 17199.7 74
  307.1695 19144.7 83
  311.163 3263.4 14
  319.1695 76085.5 330
  325.1799 19416.7 84
  337.1801 136530.6 592
  355.1906 230274.8 999
//