ACCESSION: MSBNK-BAFG-CSL2311108066
RECORD_TITLE: Valsartan; LC-ESI-QTOF; MS2; 130 V
DATE: 2023.11.10
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$NAME: Valsartan
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₄H₂₉N₅O₃
CH$EXACT_MASS: 435.227
CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O
CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
CH$LINK: CAS 137862-53-4
CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-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 11.443 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 436.2343
MS$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$SPLASH: splash10-0udi-0900000000-3b55171abea892054f52
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  74.0194 1.4 14
  75.0263 3.6 37
  76.0351 1 10
  77.0419 14.5 149
  87.0246 1.7 17
  88.0342 1.3 13
  89.0403 5.4 55
  99.0239 1.5 15
  101.0395 3.2 32
  102.0341 1 10
  102.046 3.3 33
  113.0389 8.1 83
  114.034 1.9 19
  114.0436 3 30
  115.0545 8.1 83
  116.0506 1.1 11
  125.0391 5.7 58
  126.047 9.8 100
  127.0543 14.5 149
  128.062 7.2 74
  137.0389 6.1 62
  138.0464 6.6 67
  139.0542 14.2 145
  140.0499 16.7 171
  141.0594 1.2 12
  149.0395 2.3 23
  150.047 28.3 290
  151.055 74.9 769
  152.0628 97.2 999
  153.0599 4.8 49
  154.0665 1.4 14
  161.0397 2.1 21
  162.0464 7.8 80
  163.0549 40.2 413
  164.0519 33.3 342
  165.0699 19.2 197
  166.0646 2.4 24
  175.0527 1.5 15
  176.063 30.2 310
  177.0601 15.2 156
  178.0667 29.8 306
  179.0729 4.1 42
  180.0813 2 20
  188.0495 11.6 119
  189.0567 6.6 67
  190.0655 24.4 250
  191.0605 3.6 37
  192.0667 1.3 13
  204.0708 1.6 16
  205.0763 15.5 159
//