MassBank Record: KW107504



 Valsartan; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //

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