ACCESSION: MSBNK-BAFG-CSL2311093679
RECORD_TITLE: Valsartanic acid; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0uka-9700000000-44996570d8a727c4339f
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  51.029 10.1 347
  73.0099 1.7 58
  74.0176 18.2 626
  75.0132 0.9 31
  75.0254 13.3 458
  76.0212 0.8 27
  76.0327 4.1 141
  77.0404 9.6 330
  77.074 0.5 17
  78.0474 0.6 20
  85.0078 1 34
  86.0164 3.6 124
  87.0244 3.9 134
  89.04 0.9 31
  97.0096 1.3 44
  98.0155 21.7 747
  99.0234 11.1 382
  100.019 0.5 17
  100.0298 2.5 86
  101.0404 1.1 37
  102.0465 1.9 65
  109.0068 1.1 37
  110.0142 3.7 127
  111.0227 3 103
  113.0389 1.2 41
  121.01 0.6 20
  122.0151 5.5 189
  122.0344 0.4 13
  123.0081 0.8 27
  123.0215 4.5 155
  124.0299 3.6 124
  125.0382 2.7 93
  126.0457 4 137
  127.0418 1.1 37
  134.0159 0.7 24
  137.0366 0.5 17
  138.0423 0.4 13
  139.0532 0.7 24
  148.0402 0.6 20
  149.0386 5.3 182
  149.0595 0.5 17
  150.0458 29 999
  151.0517 6.9 237
  152.0614 1.3 44
  163.055 0.5 17
  164.0468 0.7 24
  175.0409 3.5 120
  176.0486 1 34
  177.0608 1.1 37
//