MassBank Record: AU111201

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Valsartan; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU111201
RECORD_TITLE: Valsartan; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1112

CH$NAME: Valsartan CH$NAME: (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C24H29N5O3 CH$EXACT_MASS: 435.2270398 CH$SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CH$LINK: CAS 137862-53-4 CH$LINK: CHEBI 9927 CH$LINK: KEGG D00400 CH$LINK: PUBCHEM CID:60846 CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N CH$LINK: CHEMSPIDER 54833
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 9.0 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 150.1116 MS$FOCUSED_ION: PRECURSOR_M/Z 436.2343 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-000i-0022900000-07c84eac301d580a8bea PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 207.0924 C14H11N2+ 3 207.0917 3.37 235.0975 C14H11N4+ 3 235.0978 -1.44 236.1006 C13[13]CH11N4+ 1 236.1017 -4.56 291.1493 C19H19N2O+ 3 291.1492 0.3 292.1533 C18[13]CH19N2O+ 1 292.1531 0.61 306.1712 C18H20N5+ 3 306.1713 -0.3 307.1732 C17[13]CH20N5+ 1 307.1752 -6.51 352.1779 C21H24N2O3+ 3 352.1781 -0.74 353.1802 C20[13]CH24N2O3+ 1 353.182 -5.32 362.2221 C23H28N3O+ 2 362.2227 -1.72 363.2244 C22[13]CH28N3O+ 1 363.2266 -5.96 364.2244 C22H28N4O+ 2 364.2258 -3.76 408.228 C24H30N3O3+ 1 408.2282 -0.49 409.2325 C23[13]CH30N3O3+ 1 409.2321 1.11 410.234 C23H30N4O3+ 1 410.2312 6.79 418.2243 C24H28N5O2+ 1 418.2238 1.41 419.2271 C23[13]CH28N5O2+ 1 419.2277 -1.33 420.2276 C23H28N6O2+ 2 420.2268 1.75 436.2346 C24H30N5O3+ 1 436.2343 0.76 437.238 C23H29N6O3+ 1 437.2296 19.2 438.2407 C23H30N6O3+ 1 438.2374 7.53 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 207.0924 1000 40 235.0975 8336 336 236.1006 1848 74 291.1493 5884 237 292.1533 1200 48 306.1712 7308 295 307.1732 1804 72 352.1779 4348 175 353.1802 848 34 362.2221 5160 208 363.2244 1060 42 364.2244 356 14 408.228 11424 461 409.2325 3212 129 410.234 540 21 418.2243 11788 475 419.2271 3568 144 420.2276 456 18 436.2346 24740 999 437.238 7700 310 438.2407 1032 41 //