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MassBank Record: AU111202

Valsartan; LC-ESI-QTOF; MS2; CE: Ramp 24.3-36.5 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AU111202
RECORD_TITLE: Valsartan; LC-ESI-QTOF; MS2; CE: Ramp 24.3-36.5 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1112

CH$NAME: Valsartan
CH$NAME: (2S)-3-methyl-2-[pentanoyl-[[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(Cc1ccc(cc1)c2ccccc2c3n[nH]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$LINK: PUBCHEM CID:60846
CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N
CH$LINK: CHEMSPIDER 54833

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 24.3-36.5 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 748.493
MS$FOCUSED_ION: PRECURSOR_M/Z 436.2343
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.8.1

PK$SPLASH: splash10-0a4u-0190000000-8a48f701b19b54e7ebf9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0551 CH6N3+ 2 60.0556 -8.55
  152.0633 C12H8+ 3 152.0621 8.14
  153.07 C12H9+ 3 153.0699 0.48
  163.0537 C13H7+ 3 163.0542 -3.54
  165.0698 C13H9+ 3 165.0699 -0.65
  167.073 C12H9N+ 3 167.073 0.41
  178.0777 C14H10+ 3 178.0777 -0.18
  179.0837 C14H11+ 3 179.0855 -10.2
  180.0814 C13H10N+ 4 180.0808 3.74
  181.0842 C8H11N3O2+ 3 181.0846 -2.14
  190.0659 C14H8N+ 4 190.0651 3.97
  191.0716 C14H9N+ 3 191.073 -6.86
  192.0684 C13H8N2+ 3 192.0682 1.1
  192.08 C14H10N+ 3 192.0808 -3.88
  193.0867 C11H13O3+ 3 193.0859 3.93
  194.0964 C14H12N+ 4 194.0964 -0.29
  195.0956 C13H11N2+ 4 195.0917 20.12
  196.075 C11H8N4+ 3 196.0743 3.33
  205.0767 C14H9N2+ 4 205.076 3.15
  206.0839 C14H10N2+ 3 206.0838 0.1
  207.0926 C14H11N2+ 4 207.0917 4.47
  208.0764 C14H10NO+ 5 208.0757 3.36
  208.0957 C9H12N4O2+ 4 208.0955 0.88
  209.079 C9H11N3O3+ 4 209.0795 -2.31
  209.1063 C14H13N2+ 3 209.1073 -4.81
  210.0918 C14H12NO+ 5 210.0913 2.04
  211.094 C9H13N3O3+ 4 211.0951 -5.6
  235.0985 C16H13NO+ 5 235.0992 -2.75
  236.1019 C11H14N3O3+ 5 236.103 -4.65
  253.1098 C16H15NO2+ 3 253.1097 0.32
  273.1385 C19H17N2+ 5 273.1386 -0.42
  291.1507 C19H19N2O+ 6 291.1492 5.29
  292.1542 C14H20N4O3+ 6 292.153 4.14
  293.1575 C14H21N4O3+ 6 293.1608 -11.35
  306.1735 C20H22N2O+ 7 306.1727 2.76
  307.1755 C15H23N4O3+ 6 307.1765 -3.31
  352.178 C21H24N2O3+ 7 352.1781 -0.41
  353.1836 C19H23N5O2+ 6 353.1846 -3.02
  362.2249 C23H28N3O+ 6 362.2227 6.02
  363.2268 C18H29N5O3+ 4 363.2265 0.82
  418.2282 C24H28N5O2+ 1 418.2238 10.73
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  60.0551 1052 12
  152.0633 444 5
  153.07 1796 20
  163.0537 448 5
  165.0698 836 9
  167.073 600 6
  178.0777 2888 33
  179.0837 2020 23
  180.0814 11892 138
  181.0842 1908 22
  190.0659 10372 120
  191.0716 1876 21
  192.0684 2428 28
  192.08 1100 12
  193.0867 604 7
  194.0964 3216 37
  195.0956 612 7
  196.075 652 7
  205.0767 1064 12
  206.0839 5132 59
  207.0926 86072 999
  208.0764 3448 40
  208.0957 11328 131
  209.079 516 5
  209.1063 2320 26
  210.0918 4848 56
  211.094 724 8
  235.0985 51708 600
  236.1019 9928 115
  253.1098 1816 21
  273.1385 464 5
  291.1507 44920 521
  292.1542 9244 107
  293.1575 584 6
  306.1735 12060 139
  307.1755 2708 31
  352.178 3660 42
  353.1836 920 10
  362.2249 1696 19
  363.2268 1140 13
  418.2282 544 6
//

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