MassBank Record: AU111203

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Valsartan; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU111203
RECORD_TITLE: Valsartan; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 8.9 min AC$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 150.1113 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: splash10-0a4u-0190000000-34257438319cae238dcb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 152.0597 C7H8N2O2+ 3 152.058 11.13 153.0683 C12H9+ 2 153.0699 -10.3 167.0727 C12H9N+ 3 167.073 -1.32 178.0761 C14H10+ 3 178.0777 -8.92 179.0833 C9H11N2O2+ 3 179.0815 10.05 180.0798 C13H10N+ 3 180.0808 -5.27 181.0825 C8H11N3O2+ 2 181.0846 -11.57 190.0637 C11H10O3+ 3 190.0624 6.49 191.0686 C9H9N3O2+ 3 191.0689 -1.56 192.0675 C13H8N2+ 3 192.0682 -3.46 192.0767 C9H10N3O2+ 3 192.0768 -0.26 194.0958 C14H12N+ 3 194.0964 -3.12 195.0974 C9H13N3O2+ 2 195.1002 -14.64 205.0754 C14H9N2+ 3 205.076 -3.05 206.0831 C14H10N2+ 3 206.0838 -3.63 207.0909 C14H11N2+ 3 207.0917 -3.67 208.0747 C12H8N4+ 3 208.0743 1.93 208.0938 C13[13]CH11N2+ 1 208.0956 -8.46 209.1055 C11H15NO3+ 3 209.1046 3.97 210.0903 C12H10N4+ 3 210.09 1.48 211.0945 C9H13N3O3+ 3 211.0951 -3.02 235.0967 C14H11N4+ 3 235.0978 -4.79 236.1002 C13[13]CH11N4+ 1 236.1017 -6.39 237.1054 C15H13N2O+ 3 237.1022 13.44 291.1485 C17H17N5+ 3 291.1478 2.18 292.1518 C16[13]CH17N5+ 1 292.1518 0.11 306.1698 C15H22N4O3+ 3 306.1686 3.79 352.1752 C19H22N5O2+ 4 352.1768 -4.67 362.2228 C23H28N3O+ 2 362.2227 0.3 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 152.0597 384 7 153.0683 692 14 167.0727 436 9 178.0761 1488 30 179.0833 832 17 180.0798 5760 119 181.0825 836 17 190.0637 5524 114 191.0686 1232 25 192.0675 916 19 192.0767 904 18 194.0958 2888 60 195.0974 576 11 205.0754 784 16 206.0831 2732 56 207.0909 48008 999 208.0747 1096 22 208.0938 7048 146 209.1055 1260 26 210.0903 3152 65 211.0945 504 10 235.0967 35500 738 236.1002 5504 114 237.1054 628 13 291.1485 22752 473 292.1518 5268 109 306.1698 5432 113 352.1752 664 13 362.2228 560 11 //