ACCESSION: MSBNK-BAFG-CSL2311108072
RECORD_TITLE: Valsartan; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0udi-0900000000-db9c99662e1655cdd54d
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  65.0429 1 15
  74.0204 2.3 35
  75.0273 2.9 44
  76.0345 0.8 12
  77.0418 13.2 201
  78.0482 1.3 19
  86.0151 1 15
  87.0247 3.4 51
  88.0323 1 15
  89.0403 6 91
  98.0156 1 15
  99.023 2.5 38
  101.0391 3.3 50
  102.0342 1.2 18
  102.0471 3.7 56
  111.0224 0.9 13
  113.0387 8.8 134
  114.0338 1.6 24
  114.0451 2.6 39
  115.0535 7.6 116
  125.0379 5.6 85
  126.0465 12 183
  127.054 13.8 210
  128.0617 5.2 79
  137.0378 6.6 100
  138.0456 4.7 71
  139.0537 10.1 154
  140.0492 11.8 180
  141.0573 0.7 10
  149.0375 2.5 38
  150.0465 28.3 432
  151.0542 65.4 999
  152.062 63.8 974
  153.0572 3.1 47
  161.0382 2.8 42
  162.0452 5.8 88
  163.0542 30.8 470
  164.0513 25.3 386
  165.0514 2.4 36
  165.0694 8.2 125
  166.0629 1.2 18
  175.0419 0.7 10
  175.0544 1.4 21
  176.061 25.5 389
  177.0571 15.7 239
  178.0656 14.6 223
  179.0692 2.3 35
  187.0423 0.7 10
  188.0493 10.8 164
  189.0569 3.1 47
  190.0647 15.2 232
  191.0584 1.5 22
  203.0592 1.3 19
  204.0685 0.8 12
  205.0756 7.3 111
//