ACCESSION: MSBNK-BAFG-CSL2311108073
RECORD_TITLE: Valsartan; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0udi-0900000000-efbc604545758d61a161
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  77.0411 8.4 66
  80.0519 1.5 11
  89.0393 1.7 13
  113.0387 2.3 18
  114.0438 2.2 17
  115.0543 5.9 47
  125.038 1.8 14
  126.045 1.8 14
  127.0535 13.2 105
  128.0485 3 23
  128.0617 2.4 19
  138.0453 4.3 34
  139.0534 7.9 62
  140.0491 15.9 126
  141.0569 2.5 19
  150.046 6.8 54
  151.0542 49.3 392
  152.0618 125.4 999
  153.0691 22.7 180
  154.0652 3.2 25
  162.046 3 23
  163.0537 32.3 257
  164.0547 26.6 211
  165.0682 33.1 263
  166.0643 6.8 54
  167.0719 2.7 21
  168.067 2.6 20
  176.0608 17.8 141
  177.0642 24.8 197
  178.071 56.9 453
  179.0719 21.9 174
  180.0802 16.5 131
  188.0495 4.7 37
  189.0564 9.8 78
  190.0645 53.7 427
  191.0636 12.7 101
  192.0681 16.5 131
  205.0757 62.9 501
  206.0845 4.5 35
//