ACCESSION: MSBNK-KWR-KW107501
RECORD_TITLE: Valsartan; LC-ESI-ITFT; MS2; CE: 35 eV; R=nominal; [M+H]+
DATE: 2017.03.12
AUTHORS: Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1075

CH$NAME: Valsartan
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₂₉N₅O₃
CH$EXACT_MASS: 435.2270
CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(O)=O
CH$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: CHEBI 9927
CH$LINK: KEGG D00400
CH$LINK: PUBCHEM CID:60846
CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N
CH$LINK: CHEMSPIDER 54833

AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV IT-MS
AC$MASS_SPECTROMETRY: RESOLUTION nominal
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 20.120 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid

MS$FOCUSED_ION: BASE_PEAK 436.2342
MS$FOCUSED_ION: PRECURSOR_M/Z 436.2343
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0

PK$SPLASH: splash10-0bti-0049000000-0e27e52f3d66bb89d090
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  180.1003 C8H12N4O+ 1 180.1006 -1.23
  190.1768 C6H20N7+ 1 190.1775 -3.58
  191.0647 C4H9N5O4+ 1 191.0649 -1.17
  206.1084 C16H14+ 1 206.109 -3
  207.2162 C7H25N7+ 1 207.2166 -1.68
  235.0507 C14H7N2O2+ 1 235.0502 1.94
  306.144 C13H18N6O3+ 2 306.1435 1.71
  324.1388 C23H18NO+ 1 324.1383 1.46
  352.0907 C16H12N6O4+ 1 352.0915 -2.15
  362.158 C15H20N7O4+ 1 362.1571 2.29
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  180.1003 8446.2 20
  190.1768 11477.8 27
  191.0647 2596.6 6
  206.1084 8295.7 19
  207.2162 40609.4 96
  235.0507 332080.5 786
  306.144 421619 999
  324.1388 1087.4 2
  352.0907 76648.1 181
  362.158 313355.8 742
//