ACCESSION: MSBNK-BAFG-CSL2311108069
RECORD_TITLE: Valsartan; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0pec-0920000000-84c3fc4df9328482d4f8
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  57.0748 1.3 11
  77.0409 7.1 63
  80.0509 1.8 16
  115.0536 3.5 31
  127.0546 3.4 30
  128.0606 1.8 16
  129.0446 1.6 14
  129.0702 1.2 10
  139.0539 2.2 19
  140.05 11.2 100
  141.0697 1.2 10
  151.0546 14.9 133
  152.0621 52.8 473
  153.0703 61.2 549
  154.067 2.5 22
  163.0543 18.9 169
  164.061 7.4 66
  165.0693 29.2 262
  166.0663 8.7 78
  167.0725 9.1 81
  168.0683 3.1 27
  176.061 3.2 28
  177.0624 9.3 83
  178.0763 76.5 686
  179.0732 32.1 288
  180.0811 111.3 999
  181.0693 5.9 52
  189.0571 4.2 37
  190.0653 104.2 935
  191.0724 20.3 182
  192.0685 57.5 516
  193.088 8.5 76
  194.0953 3 26
  195.0791 1.6 14
  205.0763 78.9 708
  206.0836 62.3 559
  207.0914 33.2 297
  208.0749 8.7 78
  209.1049 1.5 13
//