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MassBank Record: KW107503

Valsartan; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KW107503
RECORD_TITLE: Valsartan; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS II
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-066r-0012900000-2fd79ad134dbb0e7423a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  178.0779 C14H10+ 1 178.0777 0.92
  180.0806 C13H10N+ 1 180.0808 -0.74
  190.065 C14H8N+ 1 190.0651 -0.49
  206.0837 C14H10N2+ 1 206.0838 -0.61
  207.0915 C14H11N2+ 1 207.0917 -0.74
  235.0976 C14H11N4+ 1 235.0978 -0.84
  236.101 C9H12N6O2+ 1 236.1016 -2.59
  291.149 C19H19N2O+ 2 291.1492 -0.59
  306.1711 C18H20N5+ 1 306.1713 -0.79
  307.1744 C13H21N7O2+ 1 307.1751 -2.23
  352.1766 C19H22N5O2+ 2 352.1768 -0.56
  362.2224 C23H28N3O+ 1 362.2227 -0.76
  363.2256 C18H29N5O3+ 1 363.2265 -2.58
  408.2282 C24H30N3O3+ 1 408.2282 0.03
  418.2233 C24H28N5O2+ 1 418.2238 -1.09
  419.2271 C19H29N7O4+ 1 419.2276 -1.2
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  178.0779 13854 1
  180.0806 83535.9 6
  190.065 78678.7 6
  206.0837 33578.9 2
  207.0915 376676.1 31
  235.0976 1955457.4 162
  236.101 15480.6 1
  291.149 460960.2 38
  306.1711 2732962.8 227
  307.1744 24263.2 2
  352.1766 570555.2 47
  362.2224 2120435.8 176
  363.2256 32143.3 2
  408.2282 5357367.5 446
  418.2233 11989192 999
  419.2271 181924.6 15
//

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