ACCESSION: MSBNK-LCSB-LU055204
RECORD_TITLE: Betamethasone; LC-ESI-QFT; MS2; CE: 60; 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 8664
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8662
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 3790801.8125
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$SPLASH: splash10-0aba-1910000000-d4b38ce984d9db13d6d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0544 C4H7+ 1 55.0542 2.45
  67.0542 C5H7+ 1 67.0542 0.21
  79.0543 C6H7+ 2 79.0542 0.57
  91.0543 C7H7+ 2 91.0542 0.69
  93.0701 C7H9+ 2 93.0699 1.94
  95.0492 C6H7O+ 2 95.0491 0.83
  95.0856 C7H11+ 2 95.0855 0.82
  105.0337 C7H5O+ 2 105.0335 1.53
  105.0701 C8H9+ 2 105.0699 1.88
  107.0857 C8H11+ 2 107.0855 1.92
  109.1014 C8H13+ 2 109.1012 2.44
  119.0856 C9H11+ 2 119.0855 0.7
  121.0648 C8H9O+ 2 121.0648 0.2
  121.1014 C9H13+ 2 121.1012 2.2
  123.0806 C8H11O+ 2 123.0804 1.31
  125.0594 C7H9O2+ 2 125.0597 -2.3
  128.0622 C10H8+ 2 128.0621 0.9
  129.0699 C10H9+ 2 129.0699 -0.15
  131.0857 C10H11+ 2 131.0855 1.53
  135.0803 C9H11O+ 2 135.0804 -0.74
  143.0859 C11H11+ 2 143.0855 2.36
  145.0649 C10H9O+ 2 145.0648 0.64
  145.1013 C11H13+ 2 145.1012 0.68
  147.0805 C10H11O+ 2 147.0804 0.67
  158.0727 C11H10O+ 2 158.0726 0.25
  159.0805 C11H11O+ 2 159.0804 0.46
  161.0963 C11H13O+ 2 161.0961 1.25
  171.0803 C12H11O+ 2 171.0804 -0.8
  173.0961 C12H13O+ 2 173.0961 0.3
  185.0972 C10H14FO2+ 2 185.0972 -0.18
  195.0809 C14H11O+ 2 195.0804 2.44
  197.096 C14H13O+ 2 197.0961 -0.48
  199.1117 C14H15O+ 2 199.1117 -0.11
  209.096 C15H13O+ 2 209.0961 -0.23
  222.1044 C16H14O+ 2 222.1039 2.05
  235.1118 C17H15O+ 2 235.1117 0.05
  249.1278 C18H17O+ 2 249.1274 1.64
  263.1425 C19H19O+ 2 263.143 -2.05
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  55.0544 2397.8 120
  67.0542 3020.9 152
  79.0543 2869.1 144
  91.0543 6433.3 324
  93.0701 3524.5 177
  95.0492 2628 132
  95.0856 3787.3 190
  105.0337 7500.7 377
  105.0701 7502.6 378
  107.0857 6269.4 315
  109.1014 3242 163
  119.0856 8270.9 416
  121.0648 9600.6 483
  121.1014 3148 158
  123.0806 2065.1 104
  125.0594 1770.8 89
  128.0622 5601.8 282
  129.0699 2714.6 136
  131.0857 3206.4 161
  135.0803 5427.6 273
  143.0859 4247.7 214
  145.0649 3703.1 186
  145.1013 2598.6 130
  147.0805 19826 999
  158.0727 3493.2 176
  159.0805 7382.1 371
  161.0963 2142.5 107
  171.0803 10090.4 508
  173.0961 5119.1 257
  185.0972 3154 158
  195.0809 2486.6 125
  197.096 2480.4 124
  199.1117 2156.1 108
  209.096 2947.2 148
  222.1044 4631.6 233
  235.1118 3932 198
  249.1278 2258.5 113
  263.1425 2973.3 149
//