ACCESSION: MSBNK-Eawag-EA258359
RECORD_TITLE: Valsartan; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2583

CH$NAME: Valsartan
CH$NAME: (2S)-3-methyl-2-[1-oxopentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₂₉N₅O₃
CH$EXACT_MASS: 435.2270
CH$SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NN=NN3)[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$LINK: KEGG D00400
CH$LINK: PUBCHEM CID:60846
CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N
CH$LINK: CHEMSPIDER 54833

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 434.2193
MS$FOCUSED_ION: PRECURSOR_M/Z 434.2198
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0fb9-0915000000-08501c181e1066f2aa0a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0718 C5H10NO2- 1 116.0717 0.93
  141.1286 C9H17O- 1 141.1285 0.58
  156.1394 C9H18NO- 1 156.1394 0.01
  178.0792 C14H10- 1 178.0788 2.42
  179.0866 C14H11- 1 179.0866 -0.36
  192.082 C14H10N- 1 192.0819 0.45
  200.1296 C10H18NO3- 1 200.1292 1.96
  207.0931 C14H11N2- 1 207.0928 1.44
  235.0988 C14H11N4- 1 235.0989 -0.43
  248.1449 C18H18N- 1 248.1445 1.76
  276.1499 C18H18N3- 1 276.1506 -2.68
  294.1494 C19H20NO2- 2 294.15 -1.74
  304.1564 C18H18N5- 1 304.1568 -1.31
  307.1451 C19H19N2O2- 2 307.1452 -0.2
  332.1981 C18H26N3O3- 1 332.198 0.32
  350.162 C19H20N5O2- 2 350.1622 -0.8
  390.2311 C23H28N5O- 1 390.2299 3.04
  391.2028 C22H25N5O2- 2 391.2014 3.72
  434.2199 C24H28N5O3- 1 434.2198 0.29
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  116.0718 48703.7 108
  141.1286 52271.1 116
  156.1394 44198.9 98
  178.0792 8801.2 19
  179.0866 449571.6 999
  192.082 55705.7 123
  200.1296 7541.9 16
  207.0931 10339.4 22
  235.0988 65487.9 145
  248.1449 10589.1 23
  276.1499 26225.5 58
  294.1494 12687.1 28
  304.1564 97493.2 216
  307.1451 24879.6 55
  332.1981 11030.6 24
  350.162 214447.7 476
  390.2311 15733.1 34
  391.2028 58912.1 130
  434.2199 58749.1 130
//