ACCESSION: MSBNK-Eawag-EA258364
RECORD_TITLE: Valsartan; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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: splash10-0udi-0009000000-0f743f9e78dce83f2414
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
141.1286 C9H17O- 1 141.1285 0.79
156.1395 C9H18NO- 1 156.1394 0.85
179.0865 C14H11- 1 179.0866 -0.69
192.0819 C14H10N- 1 192.0819 0.04
200.1291 C10H18NO3- 1 200.1292 -0.53
235.099 C14H11N4- 1 235.0989 0.17
248.1442 C18H18N- 1 248.1445 -1.14
276.1497 C18H18N3- 1 276.1506 -3.26
294.1497 C19H20NO2- 2 294.15 -0.72
304.1564 C18H18N5- 1 304.1568 -1.21
307.1452 C19H19N2O2- 2 307.1452 -0.07
322.156 C19H20N3O2- 2 322.1561 -0.31
350.1618 C19H20N5O2- 1 350.1622 -1.17
362.2233 C23H28N3O- 1 362.2238 -1.48
390.2294 C23H28N5O- 1 390.2299 -1.45
391.2022 C22H25N5O2- 2 391.2014 2.24
406.2134 C24H28N3O3- 1 406.2136 -0.63
416.2088 C24H26N5O2- 1 416.2092 -0.89
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
141.1286 10445.6 1
156.1395 10382.2 1
179.0865 623287.1 93
192.0819 25637 3
200.1291 9933.8 1
235.099 12454.9 1
248.1442 10199.1 1
276.1497 8504.5 1
294.1497 117490.6 17
304.1564 114781.8 17
307.1452 52003.3 7
322.156 14671.2 2
350.1618 6654083.3 999
362.2233 24163.3 3
390.2294 58039.7 8
391.2022 1147166.9 172
406.2134 33503.5 5
416.2088 96083.7 14
//
