ACCESSION: MSBNK-BAFG-CSL2311091210
RECORD_TITLE: Valsartanic acid; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Valsartanic acid
CH$COMPOUND_CLASS: Pharmaceutical; Transformation_product
CH$FORMULA: C₁₄H₁₀N₄O₂
CH$EXACT_MASS: 266.0804
CH$SMILES: O=C(O)C(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3
CH$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: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.027 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 265.0731
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-014l-7900000000-8563b5dc2cd7636c75bc
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  41.0279 0.1 49
  42.0133 2 999
  42.032 0.2 99
  115.0556 1.6 799
  139.0563 0.2 99
  163.062 0.2 99
  164.059 0.1 49
  165.0705 0.7 349
//