ACCESSION: MSBNK-Eawag-EA258308
RECORD_TITLE: Valsartan; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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-0096600000-598ea56da3433ecd4bab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
178.0774 C14H10+ 1 178.0777 -1.75
180.0808 C13H10N+ 1 180.0808 0.08
190.0652 C14H8N+ 1 190.0651 0.65
191.0733 C14H9N+ 1 191.073 1.93
206.0831 C14H10N2+ 1 206.0838 -3.59
207.0918 C14H11N2+ 1 207.0917 0.51
235.0978 C14H11N4+ 1 235.0978 -0.1
278.1638 C18H20N3+ 2 278.1652 -4.98
291.1492 C19H19N2O+ 2 291.1492 0.21
293.1648 C19H21N2O+ 2 293.1648 -0.1
306.1714 C18H20N5+ 2 306.1713 0.39
324.1699 C19H22N3O2+ 1 324.1707 -2.39
352.177 C19H22N5O2+ 2 352.1768 0.51
362.2228 C23H28N3O+ 1 362.2227 0.22
390.2301 C23H28N5O+ 1 390.2288 3.31
408.2282 C24H30N3O3+ 1 408.2282 -0.02
418.2236 C24H28N5O2+ 1 418.2238 -0.34
436.2342 C24H30N5O3+ 1 436.2343 -0.34
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
178.0774 25139.3 4
180.0808 125421.2 24
190.0652 160704.2 31
191.0733 19887.3 3
206.0831 51489.5 10
207.0918 1266153.6 250
235.0978 5058551.6 999
278.1638 15796.1 3
291.1492 4942115.7 976
293.1648 23312.2 4
306.1714 3519237.1 695
324.1699 22310.6 4
352.177 1952677.7 385
362.2228 2649940.9 523
390.2301 21835.4 4
408.2282 2762513.2 545
418.2236 3336521.1 658
436.2342 1526059.4 301
//
