ACCESSION: MSBNK-BAFG-CSL2311093689
RECORD_TITLE: Valsartanic acid; LC-ESI-QTOF; MS2; 70 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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$FOCUSED_ION: PRECURSOR_M/Z 267.0877
MS$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$SPLASH: splash10-0udi-0900000000-1df048d296037a3959f8
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  51.0287 2.5 13
  75.0249 2.7 14
  77.0411 18.2 100
  99.0233 2.4 13
  125.038 12.5 69
  126.0454 2.4 13
  127.0534 8.2 45
  139.0544 4.8 26
  140.049 4.3 23
  149.0387 8.7 48
  150.0461 95.2 527
  151.0544 180.2 999
  152.0598 22.2 123
  164.0517 4.4 24
  165.0626 2.7 14
  175.0417 2.5 13
  176.0493 12.5 69
  177.0573 99.3 550
  178.0639 7.4 41
//