ACCESSION: MSBNK-LCSB-LU023901
RECORD_TITLE: Triamcinolone; 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 239
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7706
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7702
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Triamcinolone
CH$NAME: (8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₇FO₆
CH$EXACT_MASS: 394.1792
CH$SMILES: C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO
CH$IUPAC: InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1
CH$LINK: CAS 124-94-7
CH$LINK: CHEBI 9667
CH$LINK: KEGG D00385
CH$LINK: PUBCHEM CID:31307
CH$LINK: INCHIKEY GFNANZIMVAIWHM-OBYCQNJPSA-N
CH$LINK: CHEMSPIDER 29046

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 14.647 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 395.1864
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1686491.625
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$SPLASH: splash10-0a4r-0279000000-2f221b536c1c36be4e8c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  137.0601 C8H9O2+ 2 137.0597 2.82
  147.0805 C10H11O+ 2 147.0804 0.25
  155.0703 C8H11O3+ 2 155.0703 0
  171.0803 C12H11O+ 2 171.0804 -1
  173.0966 C12H13O+ 2 173.0961 2.83
  185.096 C13H13O+ 2 185.0961 -0.36
  187.0759 C12H11O2+ 2 187.0754 2.99
  197.0961 C14H13O+ 2 197.0961 0.15
  199.1117 C14H15O+ 2 199.1117 -0.26
  211.1111 C15H15O+ 2 211.1117 -3.06
  213.1276 C15H17O+ 2 213.1274 1.03
  223.1116 C16H15O+ 2 223.1117 -0.5
  225.1275 C16H17O+ 2 225.1274 0.37
  235.1115 C17H15O+ 2 235.1117 -1.11
  237.1277 C17H17O+ 2 237.1274 1.32
  241.1223 C16H17O2+ 2 241.1223 -0.03
  251.1436 C18H19O+ 2 251.143 2.27
  253.1224 C17H17O2+ 2 253.1223 0.22
  255.1379 C17H19O2+ 2 255.138 -0.04
  261.1272 C19H17O+ 2 261.1274 -0.84
  263.1434 C19H19O+ 2 263.143 1.41
  267.1372 C18H19O2+ 2 267.138 -2.84
  275.1433 C20H19O+ 2 275.143 1.12
  277.1212 C19H17O2+ 2 277.1223 -3.89
  279.1386 C16H20FO3+ 2 279.1391 -1.8
  281.1537 C19H21O2+ 2 281.1536 0.35
  291.1378 C20H19O2+ 2 291.138 -0.45
  293.1534 C20H21O2+ 2 293.1536 -0.73
  303.1381 C21H19O2+ 2 303.138 0.34
  339.1591 C21H23O4+ 2 339.1591 0.01
  357.1699 C21H25O5+ 2 357.1697 0.57
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  137.0601 2813 21
  147.0805 11283.6 86
  155.0703 2581.2 19
  171.0803 5782.4 44
  173.0966 2188.2 16
  185.096 12214.3 94
  187.0759 4873.4 37
  197.0961 3981.2 30
  199.1117 2783.1 21
  211.1111 2748.5 21
  213.1276 7572.8 58
  223.1116 12454.6 95
  225.1275 37800.5 291
  235.1115 2938.3 22
  237.1277 18246.7 140
  241.1223 2970.6 22
  251.1436 2949.3 22
  253.1224 4038 31
  255.1379 2184.8 16
  261.1272 7625.8 58
  263.1434 10041.5 77
  267.1372 2138.1 16
  275.1433 9665.6 74
  277.1212 2008.4 15
  279.1386 10755.1 82
  281.1537 5871.5 45
  291.1378 5696.2 43
  293.1534 15571.3 119
  303.1381 8582.1 66
  339.1591 59605.9 458
  357.1699 129735.1 999
//