ACCESSION: MSBNK-LCSB-LU023952
RECORD_TITLE: Triamcinolone; LC-ESI-QFT; MS2; CE: 30; 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 3783
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3781
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
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$CHROMATOGRAPHY: RETENTION_TIME 14.609 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 288.1355
MS$FOCUSED_ION: PRECURSOR_M/Z 393.1719
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4829788.226563
MS$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$SPLASH: splash10-002b-0009000000-1cabc8a1284c6098df0e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0141 C3H3O2- 2 71.0139 3.91
121.066 C8H9O- 2 121.0659 0.83
123.0454 C7H7O2- 2 123.0452 2.32
161.0609 C10H9O2- 2 161.0608 0.68
165.0555 C9H9O3- 2 165.0557 -1.25
178.0636 C10H10O3- 2 178.0635 0.51
179.0716 C10H11O3- 2 179.0714 1.13
190.0639 C11H10O3- 2 190.0635 1.79
235.1128 C17H15O- 2 235.1128 -0.26
239.1081 C16H15O2- 2 239.1078 1.53
241.1239 C16H17O2- 2 241.1234 1.92
249.0923 C17H13O2- 2 249.0921 0.69
251.1079 C17H15O2- 2 251.1078 0.76
265.1238 C18H17O2- 2 265.1234 1.59
267.1034 C14H16FO4- 2 267.1038 -1.51
269.1553 C15H22FO3- 2 269.1558 -2.08
274.1004 C19H14O2- 2 274.0999 1.89
276.0792 C18H12O3- 2 276.0792 -0.06
277.0869 C18H13O3- 2 277.087 -0.55
277.1235 C19H17O2- 2 277.1234 0.52
279.1396 C19H19O2- 2 279.1391 1.85
281.1188 C18H17O3- 2 281.1183 1.77
283.1334 C18H19O3- 2 283.134 -2.1
289.1233 C20H17O2- 2 289.1234 -0.25
291.1029 C19H15O3- 2 291.1027 0.74
292.1105 C19H16O3- 2 292.1105 0.17
294.09 C18H14O4- 2 294.0898 0.73
295.1337 C19H19O3- 2 295.134 -1
297.1497 C19H21O3- 2 297.1496 0.26
307.1343 C20H19O3- 2 307.134 1.12
309.1131 C19H17O4- 2 309.1132 -0.42
310.1212 C19H18O4- 2 310.1211 0.62
313.1446 C19H21O4- 2 313.1445 0.3
322.1206 C20H18O4- 2 322.1211 -1.4
325.1446 C20H21O4- 2 325.1445 0.19
329.1202 C19H18FO4- 1 329.1195 2.28
337.1449 C21H21O4- 2 337.1445 1.09
345.1507 C20H22FO4- 1 345.1508 -0.09
357.1504 C21H22FO4- 1 357.1508 -1.02
375.1569 C21H24FO5- 1 375.1613 -11.7
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
71.0141 3018.1 2
121.066 3324.3 2
123.0454 7262.3 6
161.0609 2499.7 2
165.0555 2122 1
178.0636 6509.1 5
179.0716 4839 4
190.0639 4356.2 3
235.1128 2854.2 2
239.1081 2886.8 2
241.1239 5768.8 5
249.0923 2802.5 2
251.1079 3123.7 2
265.1238 5943.7 5
267.1034 2004.7 1
269.1553 1965.7 1
274.1004 2120.1 1
276.0792 2097.7 1
277.0869 5793.6 5
277.1235 9010.7 7
279.1396 4278.3 3
281.1188 8324.4 7
283.1334 6193.4 5
289.1233 2565 2
291.1029 6933.7 6
292.1105 18794.1 16
294.09 3425.8 2
295.1337 3081.2 2
297.1497 14491.1 12
307.1343 35255.8 30
309.1131 18239 15
310.1212 89883.4 78
313.1446 14591.7 12
322.1206 12870.5 11
325.1446 588079.9 511
329.1202 13246.4 11
337.1449 44333.5 38
345.1507 1148655.5 999
357.1504 3322.9 2
375.1569 3574.1 3
//
