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MassBank Record: EA258353

Valsartan; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M-H]-

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

ACCESSION: EA258353
RECORD_TITLE: Valsartan; LC-ESI-ITFT; MS2; CE: 30%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0fb9-0915000000-1f5a4e134cd8450810e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0718 C5H10NO2- 1 116.0717 0.67
  141.1282 C9H17O- 1 141.1285 -2.05
  156.1395 C9H18NO- 1 156.1394 0.72
  179.0866 C14H11- 1 179.0866 0.15
  192.0818 C14H10N- 1 192.0819 -0.48
  235.0988 C14H11N4- 1 235.0989 -0.43
  276.151 C18H18N3- 2 276.1506 1.41
  294.1497 C19H20NO2- 2 294.15 -1.03
  304.1565 C18H18N5- 1 304.1568 -0.95
  307.1463 C19H19N2O2- 1 307.1452 3.67
  350.1623 C19H20N5O2- 2 350.1622 0.09
  391.2018 C22H25N5O2- 2 391.2014 1.04
  434.2193 C24H28N5O3- 1 434.2198 -1.04
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  116.0718 127242.1 159
  141.1282 61489.2 76
  156.1395 72112.7 90
  179.0866 799127 999
  192.0818 87834.3 109
  235.0988 114467.5 143
  276.151 40220.5 50
  294.1497 21433.1 26
  304.1565 192506.7 240
  307.1463 55667.4 69
  350.1623 370444.9 463
  391.2018 56206.4 70
  434.2193 122087.2 152
//

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