ACCESSION: MSBNK-Athens_Univ-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
//