ACCESSION: MSBNK-BAFG-CSL2311108059
RECORD_TITLE: Valsartan; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0ufr-0900000000-639798c25df2d9522a3b
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  75.0248 1.3 10
  77.0412 11.4 90
  80.0523 1.3 10
  89.0393 1.7 13
  101.0396 2.3 18
  102.0415 2.4 19
  113.0377 4.4 35
  114.0463 2.3 18
  115.0545 8 63
  125.0385 2.7 21
  126.0457 5.2 41
  127.055 16.4 130
  128.0487 2.2 17
  128.0612 4.5 35
  137.0383 2.8 22
  138.0468 5.1 40
  139.0539 9.7 77
  140.0496 18 143
  141.0595 2.1 16
  150.0464 11.2 89
  151.0548 65.8 525
  152.0627 125.2 999
  153.0692 14 111
  154.065 2.6 20
  162.0467 4.2 33
  163.0548 39.2 312
  164.0537 31.8 253
  165.0686 28.6 228
  166.0657 5 39
  168.0678 1.3 10
  176.0621 25 199
  177.0644 25.6 204
  178.068 47 375
  179.073 14.8 118
  180.0808 8.7 69
  188.0495 7.7 61
  189.0573 9.8 78
  190.0656 44.9 358
  191.0608 6.4 51
  192.0687 9.5 75
  205.0764 44.2 352
  206.0867 1.6 12
//