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MassBank Record: EA258303

Valsartan; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+

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

ACCESSION: EA258303
RECORD_TITLE: Valsartan; LC-ESI-ITFT; MS2; CE: 30%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0a4u-0091000000-0bff344a92ee0cc41b8f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.081 C5H10N+ 1 84.0808 3.14
  98.0597 C5H8NO+ 1 98.06 -3.88
  153.0702 C12H9+ 1 153.0699 2.37
  178.0773 C14H10+ 1 178.0777 -2.31
  179.0851 C14H11+ 1 179.0855 -2.33
  180.0808 C13H10N+ 1 180.0808 0.13
  190.065 C14H8N+ 1 190.0651 -0.5
  191.0725 C14H9N+ 1 191.073 -2.2
  194.0963 C14H12N+ 1 194.0964 -0.65
  205.0758 C14H9N2+ 1 205.076 -1.24
  206.0839 C14H10N2+ 1 206.0838 0.39
  207.0917 C14H11N2+ 1 207.0917 0.03
  209.1068 C14H13N2+ 1 209.1073 -2.41
  210.0913 C14H12NO+ 1 210.0913 -0.1
  235.0977 C14H11N4+ 1 235.0978 -0.61
  263.1547 C18H19N2+ 1 263.1543 1.46
  278.1641 C18H20N3+ 1 278.1652 -3.75
  291.1492 C19H19N2O+ 2 291.1492 -0.07
  306.1712 C18H20N5+ 2 306.1713 -0.3
  352.1766 C19H22N5O2+ 2 352.1768 -0.69
  362.2223 C23H28N3O+ 1 362.2227 -0.99
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  84.081 51673.8 5
  98.0597 31015.8 3
  153.0702 33139.6 3
  178.0773 143386.2 15
  179.0851 79150.5 8
  180.0808 641305.1 69
  190.065 562435.2 61
  191.0725 33504.7 3
  194.0963 286604.5 31
  205.0758 22504.7 2
  206.0839 227473 24
  207.0917 9182506.5 999
  209.1068 97846.4 10
  210.0913 147741.6 16
  235.0977 8835985.6 961
  263.1547 29482.1 3
  278.1641 34005.9 3
  291.1492 8276853.7 900
  306.1712 2501662.4 272
  352.1766 399490.6 43
  362.2223 351296.3 38
//

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