ACCESSION: MSBNK-Eawag-EA258302
RECORD_TITLE: Valsartan; LC-ESI-ITFT; MS2; CE: 15%; R=7500; [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 7500
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-0096600000-2c9e5fef1cb7e2e64e67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
178.0776 C14H10+ 1 178.0777 -0.68
180.0807 C13H10N+ 1 180.0808 -0.64
190.0648 C14H8N+ 1 190.0651 -1.98
206.0846 C14H10N2+ 1 206.0838 3.83
207.0918 C14H11N2+ 1 207.0917 0.56
235.0977 C14H11N4+ 1 235.0978 -0.39
278.166 C18H20N3+ 2 278.1652 2.9
291.1493 C19H19N2O+ 2 291.1492 0.38
306.1715 C18H20N5+ 2 306.1713 0.65
352.1769 C19H22N5O2+ 2 352.1768 0.22
362.2228 C23H28N3O+ 1 362.2227 0.22
390.2283 C23H28N5O+ 1 390.2288 -1.4
408.2282 C24H30N3O3+ 1 408.2282 0.13
418.2235 C24H28N5O2+ 1 418.2238 -0.65
436.2341 C24H30N5O3+ 1 436.2343 -0.47
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
178.0776 24493.7 4
180.0807 143701.2 26
190.0648 182466.3 33
206.0846 55227.6 10
207.0918 1231267.8 224
235.0977 5470348.9 999
278.166 30962.9 5
291.1493 5276246.4 963
306.1715 3760045.5 686
352.1769 2082072.8 380
362.2228 2927690.1 534
390.2283 30339.6 5
408.2282 2988249.7 545
418.2235 3670575.7 670
436.2341 1553761.8 283
//
