ACCESSION: MSBNK-LCSB-LU023905
RECORD_TITLE: Triamcinolone; 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 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 7679
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7677
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 3044223.875
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$SPLASH: splash10-006y-2910000000-cc04d72cb71682a9de29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 1.25
  55.0179 C3H3O+ 1 55.0178 1.17
  55.0543 C4H7+ 1 55.0542 0.53
  65.0387 C5H5+ 1 65.0386 2.16
  67.0543 C5H7+ 1 67.0542 0.83
  69.0336 C4H5O+ 1 69.0335 1.27
  79.0543 C6H7+ 2 79.0542 0.88
  81.07 C6H9+ 2 81.0699 2.01
  91.0543 C7H7+ 2 91.0542 0.84
  93.07 C7H9+ 2 93.0699 1.6
  95.0492 C6H7O+ 2 95.0491 0.26
  103.0543 C8H7+ 2 103.0542 0.77
  105.0699 C8H9+ 2 105.0699 0.4
  107.0491 C7H7O+ 2 107.0491 -0.37
  109.0648 C7H9O+ 2 109.0648 0.48
  115.0545 C9H7+ 2 115.0542 2.23
  117.0701 C9H9+ 2 117.0699 1.93
  119.0857 C9H11+ 2 119.0855 1.71
  121.0648 C8H9O+ 2 121.0648 0.38
  128.0622 C10H8+ 2 128.0621 0.89
  129.0698 C10H9+ 2 129.0699 -0.28
  130.0782 C10H10+ 2 130.0777 3.5
  131.0493 C9H7O+ 2 131.0491 1.35
  131.0857 C10H11+ 2 131.0855 1.52
  132.0572 C9H8O+ 2 132.057 1.83
  135.0807 C9H11O+ 2 135.0804 1.63
  141.0701 C11H9+ 2 141.0699 1.28
  142.0779 C11H10+ 2 142.0777 1.29
  143.0858 C11H11+ 2 143.0855 2.04
  144.0573 C10H8O+ 2 144.057 2.53
  145.0649 C10H9O+ 2 145.0648 0.85
  147.0806 C10H11O+ 2 147.0804 0.77
  152.0621 C12H8+ 2 152.0621 0.16
  153.0703 C12H9+ 2 153.0699 2.47
  155.0858 C12H11+ 2 155.0855 1.69
  157.0645 C11H9O+ 2 157.0648 -2.03
  158.073 C11H10O+ 2 158.0726 2.44
  159.0804 C11H11O+ 2 159.0804 -0.05
  161.096 C11H13O+ 2 161.0961 -0.58
  165.0703 C13H9+ 2 165.0699 2.31
  166.0783 C13H10+ 2 166.0777 3.42
  169.0647 C12H9O+ 2 169.0648 -0.33
  169.1016 C13H13+ 2 169.1012 2.42
  171.0807 C12H11O+ 2 171.0804 1.67
  178.0779 C14H10+ 2 178.0777 1.15
  179.086 C14H11+ 2 179.0855 2.53
  180.0937 C14H12+ 2 180.0934 2.02
  181.0651 C13H9O+ 2 181.0648 1.49
  181.1015 C14H13+ 2 181.1012 1.86
  183.0811 C10H12FO2+ 2 183.0816 -2.57
  189.0698 C15H9+ 2 189.0699 -0.41
  190.0779 C15H10+ 2 190.0777 0.98
  191.0855 C15H11+ 2 191.0855 0.12
  192.0935 C15H12+ 2 192.0934 0.78
  193.1017 C15H13+ 2 193.1012 2.69
  194.0728 C14H10O+ 2 194.0726 0.71
  195.0806 C14H11O+ 2 195.0804 0.96
  196.0884 C14H12O+ 2 196.0883 0.52
  197.0964 C14H13O+ 2 197.0961 1.55
  203.086 C16H11+ 2 203.0855 2.12
  205.1017 C16H13+ 2 205.1012 2.38
  208.0883 C15H12O+ 2 208.0883 0.12
  209.0965 C15H13O+ 2 209.0961 1.97
  219.0806 C16H11O+ 2 219.0804 0.86
  223.1123 C13H16FO2+ 2 223.1129 -2.41
  229.1017 C18H13+ 2 229.1012 2.47
  231.0803 C17H11O+ 2 231.0804 -0.7
  233.0963 C17H13O+ 2 233.0961 0.86
  235.112 C17H15O+ 2 235.1117 1.29
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  53.0386 4185.5 144
  55.0179 10534.4 363
  55.0543 2562.1 88
  65.0387 2813.3 97
  67.0543 4465.1 154
  69.0336 5505.6 189
  79.0543 9244.1 318
  81.07 5270.8 181
  91.0543 28953.5 999
  93.07 8255.4 284
  95.0492 11832 408
  103.0543 2184.9 75
  105.0699 13175.2 454
  107.0491 3848.8 132
  109.0648 2855.4 98
  115.0545 5603.4 193
  117.0701 6865 236
  119.0857 6578 226
  121.0648 25545.9 881
  128.0622 13928.8 480
  129.0698 8553.4 295
  130.0782 1744.4 60
  131.0493 2084.2 71
  131.0857 7878.4 271
  132.0572 5200.5 179
  135.0807 2099.3 72
  141.0701 8135.5 280
  142.0779 4258.9 146
  143.0858 7148 246
  144.0573 3693.3 127
  145.0649 9849.7 339
  147.0806 13330.2 459
  152.0621 3645.6 125
  153.0703 5012.9 172
  155.0858 9039.7 311
  157.0645 2598.2 89
  158.073 7248.2 250
  159.0804 9446.6 325
  161.096 1910.5 65
  165.0703 8002.4 276
  166.0783 4462.3 153
  169.0647 2400.5 82
  169.1016 1812.7 62
  171.0807 10556.1 364
  178.0779 7792.4 268
  179.086 9917.7 342
  180.0937 2777.7 95
  181.0651 5311.5 183
  181.1015 4956.1 171
  183.0811 3758.4 129
  189.0698 4244.1 146
  190.0779 5206.6 179
  191.0855 11303.2 389
  192.0935 10910.7 376
  193.1017 4537.6 156
  194.0728 4490.6 154
  195.0806 10859.9 374
  196.0884 2646.7 91
  197.0964 3521.1 121
  203.086 4827.6 166
  205.1017 3844 132
  208.0883 8878.6 306
  209.0965 9600.1 331
  219.0806 4026.6 138
  223.1123 3284.5 113
  229.1017 1953.7 67
  231.0803 2908.5 100
  233.0963 4446 153
  235.112 2016.6 69
//