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MassBank Record: EA258351

Valsartan; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M-H]-

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

ACCESSION: EA258351
RECORD_TITLE: Valsartan; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-0udi-0009000000-160f82ad0952fc9b3350
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  141.1285 C9H17O- 1 141.1285 0.08
  156.1397 C9H18NO- 1 156.1394 1.74
  178.0784 C14H10- 1 178.0788 -2.46
  179.0866 C14H11- 1 179.0866 -0.25
  192.0816 C14H10N- 1 192.0819 -1.58
  200.1298 C10H18NO3- 1 200.1292 2.81
  235.0985 C14H11N4- 1 235.0989 -1.96
  248.1455 C18H18N- 1 248.1445 3.94
  294.1496 C19H20NO2- 2 294.15 -1.2
  304.156 C18H18N5- 1 304.1568 -2.43
  307.1445 C19H19N2O2- 2 307.1452 -2.35
  322.1553 C19H20N3O2- 1 322.1561 -2.39
  350.1619 C19H20N5O2- 2 350.1622 -1.08
  362.2226 C23H28N3O- 1 362.2238 -3.27
  390.229 C23H28N5O- 1 390.2299 -2.39
  391.2023 C22H25N5O2- 2 391.2014 2.32
  406.2129 C24H28N3O3- 1 406.2136 -1.86
  416.2084 C24H26N5O2- 1 416.2092 -1.89
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  141.1285 77561.9 3
  156.1397 45061.3 2
  178.0784 34252.1 1
  179.0866 1786010.4 90
  192.0816 203395.1 10
  200.1298 50040.2 2
  235.0985 56791 2
  248.1455 21397.5 1
  294.1496 513758 26
  304.156 573792.7 29
  307.1445 297108.4 15
  322.1553 76945.3 3
  350.1619 19631805 999
  362.2226 107935.2 5
  390.229 283566 14
  391.2023 3714654.1 189
  406.2129 185579.1 9
  416.2084 438367.1 22
//

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