ACCESSION: MSBNK-BAFG-CSL2311093678
RECORD_TITLE: Valsartanic acid; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0udi-1900000000-41e38e9028fe77be3251
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  51.0282 4.7 43
  74.0171 2.3 21
  75.0255 4.9 45
  77.0412 16.5 152
  77.0638 1.2 11
  98.0153 1.7 15
  99.0234 5.7 52
  100.0301 1.4 12
  101.0384 2.3 21
  102.0466 1.4 12
  113.0386 2 18
  123.0221 1.8 16
  124.031 1.1 10
  125.0384 16.9 156
  126.0455 4.4 40
  127.0522 5.1 47
  139.0549 2.7 24
  140.0492 2.9 26
  149.0392 10.3 95
  150.0465 108.2 999
  151.0538 78.4 723
  152.0608 16 147
  164.0481 3 27
  165.0674 1.2 11
  175.0403 4.6 42
  176.0489 10.7 98
  177.0573 53.5 493
  178.0638 1.4 12
//