MassBank Record: AU111205

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Valsartan; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU111205
RECORD_TITLE: Valsartan; LC-ESI-QTOF; MS2; CE: 50 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 50 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 150.1118 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: splash10-0a59-0960000000-d4e79af5b474f613f6e9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 129.0449 C8H5N2+ 2 129.0447 1.43 140.049 C10H6N+ 2 140.0495 -3.67 141.0687 C11H9+ 2 141.0699 -8.36 151.0538 C12H7+ 1 151.0542 -2.64 152.0618 C12H8+ 1 152.0621 -1.6 153.0687 C12H9+ 2 153.0699 -7.72 154.0723 C5H8N5O+ 2 154.0723 -0.35 163.0525 C13H7+ 3 163.0542 -10.74 165.0685 C13H9+ 2 165.0699 -8.3 166.0686 C12H8N+ 2 166.0651 20.64 167.0703 C9H11O3+ 3 167.0703 0.43 167.0837 C13H11+ 3 167.0855 -10.89 168.0709 C11H8N2+ 1 168.0682 15.77 169.0636 C10H7N3+ 3 169.0634 0.87 176.0601 C14H8+ 3 176.0621 -11.07 177.0701 C14H9+ 1 177.0699 1.47 178.0766 C14H10+ 2 178.0777 -6.39 179.078 C13[13]CH10+ 1 179.0816 -20.34 180.0798 C13H10N+ 3 180.0808 -5.4 181.0649 C13H9O+ 2 181.0648 0.82 181.0831 C12[13]CH10N+ 1 181.0847 -8.63 182.0818 C9H12NO3+ 3 182.0812 3.19 191.0701 C11H11O3+ 3 191.0703 -0.91 192.0677 C13H8N2+ 3 192.0682 -2.34 193.0719 C8H9N4O2+ 3 193.072 -0.77 193.0877 C14H11N+ 3 193.0886 -4.81 194.0571 C8H8N3O3+ 3 194.056 5.72 194.0964 C14H12N+ 3 194.0964 0.02 195.0805 C14H11O+ 3 195.0804 0.46 195.1008 C9H13N3O2+ 3 195.1002 2.9 196.0752 C13H10NO+ 3 196.0757 -2.48 197.0776 C8H11N3O3+ 2 197.0795 -9.35 205.0757 C14H9N2+ 3 205.076 -1.71 207.0909 C14H11N2+ 3 207.0917 -3.63 208.0755 C14H10NO+ 3 208.0757 -0.79 208.0942 C13[13]CH11N2+ 1 208.0956 -6.86 209.0792 C13[13]CH10NO+ 1 209.0796 -1.94 209.1073 C14H13N2+ 3 209.1073 -0.27 210.0905 C12H10N4+ 3 210.09 2.55 211.0957 C9H13N3O3+ 3 211.0951 2.81 221.1052 C12H15NO3+ 3 221.1046 2.43 235.0948 C11H13N3O3+ 3 235.0951 -1.5 247.0841 C14H9N5+ 3 247.0852 -4.44 291.1504 C19H19N2O+ 3 291.1492 4.1 292.1544 C17H18N5+ 3 292.1557 -4.24 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 129.0449 400 14 140.049 1252 45 141.0687 324 11 151.0538 352 12 152.0618 2660 96 153.0687 7228 262 154.0723 1188 43 163.0525 1484 53 165.0685 2308 83 166.0686 836 30 167.0703 1136 41 167.0837 720 26 168.0709 384 13 169.0636 692 25 176.0601 356 12 177.0701 432 15 178.0766 8416 305 179.078 2136 77 180.0798 24388 884 181.0649 700 25 181.0831 3300 119 182.0818 304 11 191.0701 4236 153 192.0677 6560 238 193.0719 836 30 193.0877 1404 50 194.0571 468 16 194.0964 2016 73 195.0805 524 19 195.1008 388 14 196.0752 1120 40 197.0776 332 12 205.0757 4540 164 207.0909 27532 999 208.0755 6580 238 208.0942 4732 171 209.0792 932 33 209.1073 1700 61 210.0905 2872 104 211.0957 372 13 221.1052 344 12 235.0948 1568 56 247.0841 416 15 291.1504 1292 46 292.1544 440 15 //