ACCESSION: MSBNK-BAFG-CSL2311093686
RECORD_TITLE: Valsartanic acid; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-006t-9500000000-d13d76cd8a173b0c7c2d
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  73.0109 1.8 74
  74.0185 20.6 846
  75.0259 11.9 489
  76.0204 1 41
  76.0325 3.1 127
  77.0412 6 246
  85.0093 1.9 78
  86.0158 3.6 148
  87.0237 3.9 160
  89.0402 0.8 32
  97.0082 1.7 69
  98.0159 24.3 999
  98.0429 0.6 24
  99.0096 1.3 53
  99.0229 9.2 378
  100.0176 0.5 20
  100.0303 2 82
  101.0386 1 41
  102.046 1.6 65
  109.007 1.2 49
  110.0149 4.2 172
  111.0227 1.9 78
  113.0379 0.7 28
  121.0073 0.5 20
  122.0145 5.5 226
  123.0099 1.1 45
  123.0219 1.7 69
  124.0301 1.8 74
  125.0388 1.6 65
  126.0474 2 82
  127.0405 0.5 20
  137.0402 0.6 24
  139.0559 0.6 24
  148.032 0.9 37
  149.0377 4.4 180
  150.0455 14.1 579
  151.0385 0.5 20
  151.0511 1.8 74
  152.0628 0.4 16
  175.0412 1.5 61
//