MassBank Record: AU111209

Home Search Record Index Data Privacy Imprint


Valsartan; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU111209
RECORD_TITLE: Valsartan; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.25
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100 mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 1.967 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01 formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 436.2366 MS$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$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0a4r-0190000000-c8b45c99932843c0ae38 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 153.0699 C12H9+ 1 153.0699 0.31 178.0778 C14H10+ 2 178.0777 0.62 179.0848 C14H11+ 2 179.0855 -4.27 180.0812 C13H10N+ 3 180.0808 2.51 181.0843 C12[13]CH10N+ 1 181.0847 -2.14 190.0653 C14H8N+ 3 190.0651 0.95 191.0709 C13[13]CH8N+ 1 191.069 10.04 192.0701 C13H8N2+ 2 192.0682 9.96 194.0968 C14H12N+ 3 194.0964 2.12 195.0991 C13[13]CH12N+ 1 195.1003 -6.4 205.0758 C14H9N2+ 3 205.076 -1.03 206.0841 C14H10N2+ 3 206.0838 1.19 207.0925 C14H11N2+ 3 207.0917 3.99 208.0757 C14H10NO+ 3 208.0757 -0.06 208.0957 C13[13]CH11N2+ 1 208.0956 0.49 210.0918 C14H12NO+ 3 210.0913 2.41 211.0942 C13[13]CH12NO+ 1 211.0952 -4.72 235.0987 C16H13NO+ 3 235.0992 -1.96 236.1018 C11H14N3O3+ 3 236.103 -4.9 237.1037 C10[13]CH14N3O3+ 1 237.1069 -13.35 291.1507 C19H19N2O+ 4 291.1492 5.02 292.1535 C14H20N4O3+ 3 292.153 1.87 293.1567 C13[13]CH20N4O3+ 1 293.1569 -0.6 306.1726 C20H22N2O+ 3 306.1727 -0.14 307.1756 C19[13]CH22N2O+ 1 307.1766 -3 352.1784 C21H24N2O3+ 3 352.1781 0.71 362.2252 C23H28N3O+ 4 362.2227 6.84 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 153.0699 5736 12 178.0778 11972 26 179.0848 5880 12 180.0812 45264 98 181.0843 5280 11 190.0653 31156 67 191.0709 6836 14 192.0701 7224 15 194.0968 17484 38 195.0991 3092 6 205.0758 3300 7 206.0841 20428 44 207.0925 458156 999 208.0757 9644 21 208.0957 54416 118 210.0918 18012 39 211.0942 2856 6 235.0987 263140 573 236.1018 40132 87 237.1037 2296 5 291.1507 189484 413 292.1535 38404 83 293.1567 4396 9 306.1726 39652 86 307.1756 6736 14 352.1784 4792 10 362.2252 3288 7 //