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MassBank Record: AU111205

Valsartan; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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
//

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