ACCESSION: MSBNK-KWR-KW107504
RECORD_TITLE: Valsartan; LC-ESI-ITFT; MS2; CE: 65 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 eV FT-MS
AC$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$SPLASH: splash10-066r-0013900000-ad9281585988d543178b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  153.0699 C12H9+ 1 153.0699 0.26
  159.0964 CH13N5O4+ 1 159.0962 0.97
  178.0778 C14H10+ 1 178.0777 0.75
  180.0806 C13H10N+ 1 180.0808 -0.91
  187.0932 C5H11N6O2+ 1 187.0938 -3.28
  189.2181 C7H29N2O3+ 1 189.2173 4.28
  189.2317 C11H29N2+ 1 189.2325 -4.5
  190.065 C14H8N+ 1 190.0651 -0.41
  191.0726 C14H9N+ 1 191.073 -1.91
  192.0683 C13H8N2+ 1 192.0682 0.35
  206.0838 C14H10N2+ 1 206.0838 -0.38
  207.0916 C14H11N2+ 1 207.0917 -0.59
  235.0977 C14H11N4+ 1 235.0978 -0.71
  236.1011 C9H12N6O2+ 1 236.1016 -2.14
  291.149 C19H19N2O+ 2 291.1492 -0.49
  291.9932 C23O+ 1 291.9944 -4.01
  306.1711 C18H20N5+ 2 306.1713 -0.59
  307.1742 C13H21N7O2+ 1 307.1751 -3.03
  352.1768 C19H22N5O2+ 2 352.1768 -0.12
  353.1796 C14H23N7O4+ 1 353.1806 -2.77
  362.2225 C23H28N3O+ 1 362.2227 -0.6
  363.2258 C18H29N5O3+ 1 363.2265 -1.99
  390.2289 C23H28N5O+ 1 390.2288 0.04
  408.2282 C24H30N3O3+ 1 408.2282 0.18
  418.2234 C24H28N5O2+ 1 418.2238 -0.87
  419.2271 C19H29N7O4+ 1 419.2276 -1.13
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  153.0699 25026.1 2
  159.0964 9709.8 1
  178.0778 15956.3 1
  180.0806 67284.8 7
  187.0932 10016.8 1
  189.2181 9846.2 1
  189.2317 22150.1 2
  190.065 138874.1 14
  191.0726 14470.1 1
  192.0683 19510.2 2
  206.0838 47376 4
  207.0916 435281.1 45
  235.0977 1673420 174
  236.1011 28271.6 2
  291.149 783150.1 81
  291.9932 10993.3 1
  306.1711 2443189.2 254
  307.1742 27943.4 2
  352.1768 638483.2 66
  353.1796 11936 1
  362.2225 2935422 305
  363.2258 38206.2 3
  390.2289 33741.3 3
  408.2282 4217449.5 439
  418.2234 9584814 999
  419.2271 181444 18
//