ACCESSION: MSBNK-BAFG-CSL2311108068
RECORD_TITLE: Valsartan; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0udl-0910000000-c7da6f25326422ba2267
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  77.041 7.5 76
  80.052 1.9 19
  89.0406 1 10
  102.0375 1.3 13
  113.0372 1.7 17
  114.0471 1.4 14
  115.0537 4.7 47
  116.0514 1.2 12
  117.0572 1 10
  125.0369 1 10
  126.0454 1.1 11
  127.0542 9.3 94
  128.0503 2.6 26
  128.0618 1.9 19
  129.0467 1 10
  138.0468 3 30
  139.0541 5.5 55
  140.0492 14.7 149
  141.0593 1.6 16
  150.0472 3.2 32
  151.0541 36.7 373
  152.0622 98.2 999
  153.0695 32 325
  154.0646 3.5 35
  162.0466 1.4 14
  163.0543 26.7 271
  164.0566 20.6 209
  165.0688 32.7 332
  166.0651 6.9 70
  167.0723 4.1 41
  168.0684 2.3 23
  176.0614 8.4 85
  177.0648 19.9 202
  178.074 61.1 621
  179.0724 26.1 265
  180.0809 32.7 332
  188.0489 2.6 26
  189.0563 7.9 80
  190.065 69.6 708
  191.0675 12.1 123
  192.0685 27.2 276
  193.0886 2.5 25
  203.0609 1.2 12
  205.0758 69.9 711
  206.0827 13.6 138
  207.0913 1.8 18
//