ACCESSION: MSBNK-BAFG-CSL2311108074
RECORD_TITLE: Valsartan; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0a5c-0930000000-84532a853f00808ae629
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  57.0739 2 13
  77.041 3.9 25
  80.0521 1.8 11
  115.0533 3.1 20
  129.0453 2.2 14
  140.0494 10.5 68
  141.0703 1.5 9
  151.0544 7.6 49
  152.0619 26.9 176
  153.0697 57.5 377
  154.065 2.1 13
  163.054 13.9 91
  164.0609 3.4 22
  165.0697 23.4 153
  166.0669 8.9 58
  167.075 8.8 57
  168.0682 2.5 16
  177.0616 4.8 31
  178.0767 69.3 454
  179.0735 27.9 183
  180.0813 152.3 999
  181.0652 10.7 70
  189.0562 2 13
  190.0656 119.6 784
  191.0727 24.3 159
  192.0718 67 439
  193.089 12 78
  194.0965 8 52
  195.0806 2.9 19
  205.0759 53.7 352
  206.084 79.6 522
  207.0918 98.5 646
  208.0755 21.4 140
  209.1067 5.3 34
  235.0907 6.2 40
  291.15 2.6 17
//