ACCESSION: MSBNK-BAFG-CSL2311093681
RECORD_TITLE: Valsartanic acid; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-006t-9300000000-a21f7087a5b0bf0e2a42
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  60.0019 0.4 17
  73.0094 2.7 119
  74.0186 22.6 999
  75.0259 8.7 384
  76.0325 3.3 145
  77.0409 2.6 114
  85.0086 2.6 114
  86.0161 5.4 238
  87.0243 3.5 154
  89.039 0.7 30
  97.0083 2.2 97
  98.0154 22 972
  98.0471 0.6 26
  99.0098 1.3 57
  99.0231 6.1 269
  100.0298 1.2 53
  101.0367 0.5 22
  102.0475 0.5 22
  109.0075 1.8 79
  110.0146 5.4 238
  111.0234 2 88
  121.0087 0.7 30
  122.0148 5.3 234
  123.0099 1.2 53
  123.0238 1.8 79
  124.0302 1 44
  125.0378 0.7 30
  126.0449 1.4 61
  127.0413 0.5 22
  134.0118 0.9 39
  138.0398 0.5 22
  148.0304 0.4 17
  149.0393 2.3 101
  150.0455 6.1 269
  151.0399 0.6 26
  151.0517 0.5 22
  175.0399 0.8 35
//