ACCESSION: MSBNK-Eawag-EA258314
RECORD_TITLE: Valsartan; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 30000
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$SPLASH: splash10-066r-0013900000-af025bf00303b40b6d48
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  153.07 C12H9+ 1 153.0699 1
  178.0776 C14H10+ 1 178.0777 -0.74
  180.0808 C13H10N+ 1 180.0808 0.3
  190.0652 C14H8N+ 1 190.0651 0.39
  206.084 C14H10N2+ 1 206.0838 0.78
  207.0916 C14H11N2+ 1 207.0917 -0.12
  235.0977 C14H11N4+ 1 235.0978 -0.39
  291.1492 C19H19N2O+ 2 291.1492 0.21
  306.1714 C18H20N5+ 2 306.1713 0.29
  352.1769 C19H22N5O2+ 2 352.1768 0.25
  362.2227 C23H28N3O+ 1 362.2227 0.11
  390.228 C23H28N5O+ 1 390.2288 -2.17
  408.2283 C24H30N3O3+ 1 408.2282 0.37
  418.2234 C24H28N5O2+ 1 418.2238 -0.82
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  153.07 35966.1 1
  178.0776 22108 1
  180.0808 104317.2 5
  190.0652 189143 9
  206.084 74061.3 3
  207.0916 495736.3 24
  235.0977 2893076 144
  291.1492 1155725.4 57
  306.1714 4714306.6 235
  352.1769 1032004.3 51
  362.2227 4902038.9 244
  390.228 33229.8 1
  408.2283 8026509.5 400
  418.2234 19999517.7 999
//