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MassBank Record: EA258301

Valsartan; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+

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

ACCESSION: EA258301
RECORD_TITLE: Valsartan; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2583

CH$NAME: Valsartan
CH$NAME: (2S)-3-methyl-2-[1-oxopentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H29N5O3
CH$EXACT_MASS: 435.2270
CH$SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NN=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$LINK: KEGG D00400
CH$LINK: PUBCHEM CID:60846
CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N
CH$LINK: CHEMSPIDER 54833

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 436.2337
MS$FOCUSED_ION: PRECURSOR_M/Z 436.2343
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-066r-0013900000-27f31e9591de9c0d036b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  153.0704 C12H9+ 1 153.0699 3.35
  178.0777 C14H10+ 1 178.0777 -0.07
  180.0811 C13H10N+ 1 180.0808 1.97
  190.0652 C14H8N+ 1 190.0651 0.65
  206.084 C14H10N2+ 1 206.0838 0.63
  207.0918 C14H11N2+ 1 207.0917 0.46
  235.0978 C14H11N4+ 1 235.0978 -0.01
  291.1493 C19H19N2O+ 2 291.1492 0.34
  306.1715 C18H20N5+ 2 306.1713 0.68
  352.177 C19H22N5O2+ 2 352.1768 0.45
  362.2229 C23H28N3O+ 1 362.2227 0.56
  408.2286 C24H30N3O3+ 1 408.2282 1.08
  418.2236 C24H28N5O2+ 1 418.2238 -0.46
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  153.0704 28731.2 1
  178.0777 45415.5 1
  180.0811 149846.4 5
  190.0652 277575.5 10
  206.084 118389.1 4
  207.0918 759986.9 28
  235.0978 3803622.1 142
  291.1493 1524216.1 57
  306.1715 6455869 242
  352.177 1324482.2 49
  362.2229 6248972 234
  408.2286 10556892.4 396
  418.2236 26621219.8 999
//

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