ACCESSION: MSBNK-BAFG-CSL2311108070
RECORD_TITLE: Valsartan; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0udi-0900000000-1cbca9d3adefdc0b6174
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  75.0253 2.2 17
  77.0412 14.2 112
  87.024 1.5 11
  89.0401 3.8 30
  101.0374 3 23
  102.0346 2 15
  102.0456 1.8 14
  113.0379 5.5 43
  114.0451 3.3 26
  115.0537 7.7 61
  125.0379 4.4 34
  126.0461 7.2 57
  127.0535 16.6 131
  128.0605 7.2 57
  137.0381 4.3 34
  138.0458 6.6 52
  139.0534 14.5 114
  140.0484 18.2 144
  141.0568 1.5 11
  149.0375 1.5 11
  150.0458 20.6 163
  151.0541 70.4 558
  152.0617 126 999
  153.0642 10 79
  154.0645 2.2 17
  161.038 1.6 12
  162.0454 6.5 51
  163.0537 39 309
  164.0505 38.5 305
  165.0686 25.2 199
  166.0634 3.7 29
  168.0697 1.3 10
  176.0608 30.9 244
  177.0605 26.7 211
  178.0657 36.7 290
  179.0717 10.4 82
  180.0804 3.7 29
  188.0478 9.9 78
  189.057 8.1 64
  190.064 31 245
  191.0601 5.5 43
  192.0703 4 31
  205.075 29.9 237
//