ACCESSION: MSBNK-UFZ-UA006301
RECORD_TITLE: Telmisartan; LC-ESI-QFT; MS2; CE: 50%; R=35000; [M+H]+
DATE: 2017.08.17
AUTHORS: Muz M (1), Dann J (1), Jaeger F (2), Brack W (1), Krauss M (1), (1) Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany, (2) Synchem UG & Co. KG, Felsberg-Altenburg, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Muz M, Dann J, Jaeger F, Brack W, Krauss M (2017) Environ. Sci. Technol. 51:4681-4688, DOI:10.1021/acs.est.7b00426. Identification of Mutagenic Aromatic Amines in River Samples with Industrial Wastewater Impact
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 63
CH$NAME: Telmisartan
CH$NAME: 2-[4-[[4-Methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C33H30N4O2
CH$EXACT_MASS: 514.2369
CH$SMILES: CCCc1nc2c(cc(cc2n1Cc3ccc(cc3)c4ccccc4C(=O)O)c5nc6ccccc6n5C)C
CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
CH$LINK: CAS
144701-48-4
CH$LINK: CHEBI
9434
CH$LINK: KEGG
D00627
CH$LINK: PUBCHEM
CID:65999
CH$LINK: INCHIKEY
RMMXLENWKUUMAY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
59391
CH$LINK: COMPTOX
DTXSID8023636
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 24.070 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 515.2441
MS$FOCUSED_ION: PRECURSOR_M/Z 515.2442
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.5.0
PK$SPLASH: splash10-00or-0191240000-c717a33cc1462946c248
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
152.0618 C12H8+ 1 152.0621 -1.56
155.0852 C12H11+ 1 155.0855 -2.21
165.0696 C13H9+ 1 165.0699 -1.56
183.0801 C13H11O+ 1 183.0804 -1.67
193.0646 C14H9O+ 1 193.0648 -0.8
211.0751 C14H11O2+ 1 211.0754 -1.1
260.105 C16H12N4+ 1 260.1056 -2.3
261.1131 C16H13N4+ 1 261.1135 -1.52
262.121 C16H14N4+ 1 262.1213 -1.22
274.1205 C17H14N4+ 1 274.1213 -2.85
275.1286 C17H15N4+ 1 275.1291 -1.88
276.1365 C17H16N4+ 1 276.1369 -1.48
287.1285 C18H15N4+ 1 287.1291 -2.23
288.1365 C18H16N4+ 1 288.1369 -1.63
289.1442 C18H17N4+ 1 289.1448 -1.88
303.16 C19H19N4+ 1 303.1604 -1.55
305.1755 C19H21N4+ 1 305.1761 -1.72
317.1757 C20H21N4+ 1 317.1761 -1.23
467.1867 C31H23N4O+ 2 467.1866 0.06
485.1974 C31H25N4O2+ 1 485.1972 0.43
497.2335 C33H29N4O+ 1 497.2336 -0.13
515.2442 C33H31N4O2+ 1 515.2442 0.18
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
152.0618 752490.4 21
155.0852 570439.1 16
165.0696 1516684.8 42
183.0801 522441.9 14
193.0646 4865221 137
211.0751 4875106.5 138
260.105 368851.2 10
261.1131 5371165.5 152
262.121 581236.3 16
274.1205 617020.8 17
275.1286 3673997.2 104
276.1365 35241532 999
287.1285 474902.1 13
288.1365 480942.5 13
289.1442 7976590.5 226
303.16 3692105 104
305.1755 3274430.8 92
317.1757 1261557.5 35
467.1867 1183766.8 33
485.1974 490417.1 13
497.2335 11876517 336
515.2442 27230740 771
//
