ACCESSION: MSBNK-Eawag-EA258360
RECORD_TITLE: Valsartan; LC-ESI-ITFT; MS2; CE: 45%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 11.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 434.2193
MS$FOCUSED_ION: PRECURSOR_M/Z 434.2198
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: splash10-004i-0900000000-6cabcfa5948837eddb2e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
100.0766 C5H10NO- 1 100.0768 -2.07
116.0716 C5H10NO2- 1 116.0717 -0.54
141.1284 C9H17O- 1 141.1285 -0.91
156.1394 C9H18NO- 1 156.1394 0.14
178.0788 C14H10- 1 178.0788 -0.11
179.0867 C14H11- 1 179.0866 0.26
192.0816 C14H10N- 1 192.0819 -1.47
193.0662 C14H9O- 1 193.0659 1.46
195.0454 C13H7O2- 1 195.0452 1.11
206.0851 C14H10N2- 1 206.0849 0.89
207.0929 C14H11N2- 1 207.0928 0.57
235.0986 C14H11N4- 1 235.0989 -1.19
276.1509 C18H18N3- 2 276.1506 1.08
307.1455 C19H19N2O2- 1 307.1452 0.87
332.1984 C18H26N3O3- 1 332.198 1.34
350.1513 C20H20N3O3- 1 350.151 0.9
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
100.0766 8211.4 21
116.0716 39172.4 103
141.1284 19247.5 51
156.1394 37641.3 99
178.0788 23577.8 62
179.0867 376851.7 999
192.0816 43466.5 115
193.0662 10386.7 27
195.0454 10648.7 28
206.0851 7105 18
207.0929 14881.6 39
235.0986 20938 55
276.1509 19875.4 52
307.1455 9503.6 25
332.1984 6751 17
350.1513 12620.6 33
//
