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MassBank Record: MSBNK-Eawag-EQ279551

Valsartan acid; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-

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

ACCESSION: MSBNK-Eawag-EQ279551
RECORD_TITLE: Valsartan acid; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 6.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 265.0728
MS$FOCUSED_ION: PRECURSOR_M/Z 265.0731
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$SPLASH: splash10-014i-0890000000-3e736d172f19d56a3146
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  164.0629 C13H8- 1 164.0631 -1.39
  165.0709 C13H9- 1 165.071 -0.39
  167.0503 C12H7O- 1 167.0502 0.49
  193.0771 C13H9N2- 1 193.0771 -0.32
  208.053 C14H8O2- 1 208.053 0.06
  209.0608 C14H9O2- 1 209.0608 -0.06
  221.0832 C13H9N4- 1 221.0833 -0.32
  222.0562 C14H8NO2- 1 222.0561 0.62
  237.067 C14H9N2O2- 1 237.067 0.21
  265.0731 C14H9N4O2- 1 265.0731 -0.03
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  164.0629 927507.2 7
  165.0709 129395864 999
  167.0503 196063.3 1
  193.0771 14949372 115
  208.053 3925495.8 30
  209.0608 1078741.6 8
  221.0832 1290666.2 9
  222.0562 1027972.2 7
  237.067 22848340 176
  265.0731 126390496 975
//

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