ACCESSION: MSBNK-LCSB-LU055205
RECORD_TITLE: Betamethasone; LC-ESI-QFT; MS2; CE: 75; 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 8652
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8651
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 3236495.75
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$SPLASH: splash10-0a4m-2900000000-ccaf3906b2a90a0ec524
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 1.76
  67.0543 C5H7+ 1 67.0542 0.66
  79.0543 C6H7+ 2 79.0542 0.57
  91.0544 C7H7+ 2 91.0542 1.86
  93.0704 C7H9+ 2 93.0699 5.14
  95.0493 C6H7O+ 2 95.0491 1.47
  95.0858 C7H11+ 2 95.0855 2.98
  105.0338 C7H5O+ 2 105.0335 3.27
  105.07 C8H9+ 2 105.0699 1.23
  107.0857 C8H11+ 2 107.0855 1.28
  109.0649 C7H9O+ 2 109.0648 0.91
  115.0544 C9H7+ 2 115.0542 1.91
  117.0702 C9H9+ 2 117.0699 2.86
  119.0856 C9H11+ 2 119.0855 0.89
  121.0649 C8H9O+ 2 121.0648 1.14
  128.0623 C10H8+ 2 128.0621 2.21
  129.0701 C10H9+ 2 129.0699 1.86
  131.0857 C10H11+ 2 131.0855 1.29
  132.0574 C9H8O+ 2 132.057 2.99
  135.0805 C9H11O+ 2 135.0804 0.5
  141.0702 C11H9+ 2 141.0699 2.36
  143.0861 C11H11+ 2 143.0855 3.96
  145.065 C10H9O+ 2 145.0648 1.48
  147.0808 C10H11O+ 2 147.0804 2.33
  153.0888 C9H13O2+ 1 153.091 -14.73
  158.0729 C11H10O+ 2 158.0726 1.98
  159.0808 C11H11O+ 2 159.0804 2.19
  167.0859 C13H11+ 2 167.0855 2.44
  171.0806 C12H11O+ 2 171.0804 1.16
  178.0778 C14H10+ 2 178.0777 0.74
  179.0861 C14H11+ 2 179.0855 2.97
  181.065 C13H9O+ 2 181.0648 1.16
  185.0972 C10H14FO2+ 2 185.0972 -0.18
  195.0809 C14H11O+ 2 195.0804 2.21
  203.0857 C16H11+ 2 203.0855 0.69
  209.0965 C15H13O+ 2 209.0961 1.81
  222.104 C16H14O+ 2 222.1039 0.19
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  55.0543 1741.4 114
  67.0543 3414.9 225
  79.0543 3429.2 226
  91.0544 15131.3 999
  93.0704 4812.7 317
  95.0493 5552 366
  95.0858 3350 221
  105.0338 6690.6 441
  105.07 11107.9 733
  107.0857 4545.6 300
  109.0649 2381.3 157
  115.0544 3179.2 209
  117.0702 2740.6 180
  119.0856 8881.8 586
  121.0649 11360.1 750
  128.0623 7370.7 486
  129.0701 3269.3 215
  131.0857 2654.1 175
  132.0574 3416 225
  135.0805 1838.2 121
  141.0702 4855.2 320
  143.0861 5273.1 348
  145.065 4400.6 290
  147.0808 8812.5 581
  153.0888 1794.7 118
  158.0729 3510.5 231
  159.0808 5350.5 353
  167.0859 1987.2 131
  171.0806 4949.9 326
  178.0778 2740.3 180
  179.0861 2171.9 143
  181.065 3285.9 216
  185.0972 2388.5 157
  195.0809 3050.3 201
  203.0857 1700.7 112
  209.0965 3129.9 206
  222.104 3047.6 201
//