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MassBank Record: EQ279502

Valsartan acid; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+

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

ACCESSION: EQ279502
RECORD_TITLE: Valsartan acid; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2795

CH$NAME: Valsartan acid
CH$NAME: 4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H10N4O2
CH$EXACT_MASS: 266.08038
CH$SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)C(=O)O)C3=NNN=N3
CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18)
CH$LINK: CAS 164265-78-5
CH$LINK: PUBCHEM CID:19388302
CH$LINK: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14220337
CH$LINK: COMPTOX DTXSID20881090

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 6.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 267.0873
MS$FOCUSED_ION: PRECURSOR_M/Z 267.0877
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0a4i-0090000000-2ec9a6c1f12430c226f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  166.0651 C12H8N+ 1 166.0651 -0.09
  177.0568 C13H7N+ 1 177.0573 -2.6
  178.0652 C13H8N+ 1 178.0651 0.7
  180.0807 C13H10N+ 1 180.0808 -0.25
  184.0755 C12H10NO+ 1 184.0757 -0.87
  192.0682 C13H8N2+ 1 192.0682 -0.21
  193.076 C13H9N2+ 1 193.076 -0.13
  196.0755 C13H10NO+ 1 196.0757 -1.12
  206.0599 C14H8NO+ 1 206.06 -0.49
  221.0709 C14H9N2O+ 1 221.0709 -0.36
  223.0975 C13H11N4+ 1 223.0978 -1.31
  224.0704 C14H10NO2+ 1 224.0706 -0.69
  239.0805 C14H11N2O2+ 1 239.0815 -4.24
  240.0652 C12H8N4O2+ 1 240.0642 4.39
  249.077 C14H9N4O+ 1 249.0771 -0.27
  267.0875 C14H11N4O2+ 1 267.0877 -0.49
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  166.0651 3502786.2 8
  177.0568 904106.5 2
  178.0652 703577.1 1
  180.0807 2303894.5 5
  184.0755 740863.1 1
  192.0682 937264.1 2
  193.076 16552272 39
  196.0755 1067804.1 2
  206.0599 417851808 999
  221.0709 27639254 66
  223.0975 533842.8 1
  224.0704 2281749.5 5
  239.0805 634715.5 1
  240.0652 1078386.1 2
  249.077 40301768 96
  267.0875 18769444 44
//

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