ACCESSION: MSBNK-BAFG-CSL2311108065
RECORD_TITLE: Valsartan; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 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$SPLASH: splash10-0ziu-0910000000-65fdd6e755dbe0db4d7b
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  77.0416 9.6 96
  80.052 2.3 23
  102.0347 1 10
  115.0542 3.9 39
  116.0506 1.1 11
  117.0568 1.2 12
  127.0547 7 70
  128.0579 4.1 41
  129.0448 1.2 12
  138.0452 2.1 21
  139.0534 3.5 35
  140.0492 14.5 145
  141.0668 2.5 25
  150.0449 1.8 18
  151.0547 30.6 307
  152.0622 93 933
  153.0702 57.4 576
  154.0644 4.9 49
  163.0545 24.8 248
  164.0598 16.7 167
  165.0693 40.1 402
  166.0647 9.2 92
  167.0723 7.9 79
  168.0685 3.5 35
  176.0615 6.5 65
  177.0654 13.9 139
  178.0763 80.4 807
  179.073 39.4 395
  180.0806 79.8 801
  181.0739 3.5 35
  188.0496 1.4 14
  189.0571 6.9 69
  190.0653 99.5 999
  191.0716 21.6 216
  192.0687 43.9 440
  193.088 5 50
  194.094 1.6 16
  205.0764 91.8 921
  206.0841 35.8 359
  207.0914 11.5 115
  208.0743 3 30
//