ACCESSION: MSBNK-LCSB-LU063701
RECORD_TITLE: Triamcinolone acetonide; 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 637
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 8791
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8789
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Triamcinolone acetonide
CH$NAME: (1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₃₁FO₆
CH$EXACT_MASS: 434.2105
CH$SMILES: CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO
CH$IUPAC: InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1
CH$LINK: CAS 76-25-5
CH$LINK: CHEBI 71418
CH$LINK: KEGG C08183
CH$LINK: PUBCHEM CID:6436
CH$LINK: INCHIKEY YNDXUCZADRHECN-JNQJZLCISA-N
CH$LINK: CHEMSPIDER 6196

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 16.761 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 435.2177
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4917690.25
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$SPLASH: splash10-0c29-0289000000-4ba4a89548d538abbd80
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0492 C3H7O+ 1 59.0491 0.72
  95.0493 C6H7O+ 2 95.0491 2.11
  121.0652 C8H9O+ 2 121.0648 3.66
  139.0757 C8H11O2+ 2 139.0754 2.38
  147.0804 C10H11O+ 2 147.0804 0.04
  151.0754 C9H11O2+ 2 151.0754 0.28
  155.0704 C8H11O3+ 2 155.0703 1
  159.0803 C11H11O+ 2 159.0804 -0.6
  161.0964 C11H13O+ 2 161.0961 1.63
  169.065 C12H9O+ 2 169.0648 0.96
  171.0809 C12H11O+ 2 171.0804 2.77
  173.0961 C12H13O+ 2 173.0961 0.04
  179.0705 C10H11O3+ 2 179.0703 1.33
  185.0966 C13H13O+ 2 185.0961 2.94
  187.0755 C12H11O2+ 2 187.0754 0.79
  197.096 C14H13O+ 2 197.0961 -0.48
  199.1121 C14H15O+ 2 199.1117 1.57
  211.1116 C15H15O+ 2 211.1117 -0.53
  213.1274 C15H17O+ 2 213.1274 -0.04
  223.1118 C16H15O+ 2 223.1117 0.22
  225.1275 C16H17O+ 2 225.1274 0.34
  235.112 C17H15O+ 2 235.1117 1.02
  237.1275 C17H17O+ 2 237.1274 0.55
  239.1432 C17H19O+ 2 239.143 0.78
  241.1225 C16H17O2+ 2 241.1223 0.8
  249.1269 C18H17O+ 2 249.1274 -2.16
  251.1429 C18H19O+ 2 251.143 -0.52
  253.1226 C17H17O2+ 2 253.1223 1.07
  261.1277 C19H17O+ 2 261.1274 1.17
  263.1433 C19H19O+ 2 263.143 0.96
  265.1585 C19H21O+ 2 265.1587 -0.61
  269.1178 C14H18FO4+ 2 269.1184 -1.99
  269.1526 C18H21O2+ 2 269.1536 -3.78
  275.1431 C20H19O+ 2 275.143 0.14
  277.1226 C19H17O2+ 2 277.1223 0.98
  279.1382 C19H19O2+ 2 279.138 0.79
  281.1535 C19H21O2+ 2 281.1536 -0.26
  283.1682 C19H23O2+ 2 283.1693 -3.89
  291.1386 C17H20FO3+ 2 291.1391 -1.61
  293.1538 C20H21O2+ 2 293.1536 0.67
  295.1333 C19H19O3+ 2 295.1329 1.34
  297.1486 C19H21O3+ 2 297.1485 0.13
  303.1385 C18H20FO3+ 2 303.1391 -1.88
  309.1487 C20H21O3+ 2 309.1485 0.59
  311.1645 C20H23O3+ 2 311.1642 0.91
  321.1486 C21H21O3+ 2 321.1485 0.34
  357.17 C21H25O5+ 2 357.1697 1.1
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  59.0492 6687.7 50
  95.0493 3095 23
  121.0652 3195.8 23
  139.0757 2620.2 19
  147.0804 21363 160
  151.0754 9797.5 73
  155.0704 3279 24
  159.0803 2365.2 17
  161.0964 11334.9 85
  169.065 2196.9 16
  171.0809 6167.5 46
  173.0961 3350.8 25
  179.0705 4453 33
  185.0966 6868.5 51
  187.0755 13264.6 99
  197.096 3888.4 29
  199.1121 4688.9 35
  211.1116 4377.4 32
  213.1274 16949.1 127
  223.1118 20029.5 150
  225.1275 24426.9 183
  235.112 7188.9 53
  237.1275 12969.1 97
  239.1432 8565.4 64
  241.1225 8059.6 60
  249.1269 3915.2 29
  251.1429 9196 69
  253.1226 13941.1 104
  261.1277 12456.2 93
  263.1433 13994.6 105
  265.1585 7371.1 55
  269.1178 2147.8 16
  269.1526 2831.9 21
  275.1431 22138.1 166
  277.1226 5515.7 41
  279.1382 24539.6 184
  281.1535 16582.6 124
  283.1682 10087.9 75
  291.1386 7300.8 54
  293.1538 54744.4 411
  295.1333 4940.8 37
  297.1486 21319.3 160
  303.1385 20891.4 156
  309.1487 13787.8 103
  311.1645 82022.9 615
  321.1486 90277.6 677
  357.17 133037.3 999
//