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MassBank Record: AU111210

Valsartan; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+

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

ACCESSION: AU111210
RECORD_TITLE: Valsartan; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 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$EXACT_MASS: 435.2270398
CH$SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[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$LINK: CHEBI 9927
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.966 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 436.2373
MS$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: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-0a4i-0490000000-62ea8f9b30424ce877f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  140.0498 C10H6N+ 2 140.0495 2.35
  152.0624 C12H8+ 1 152.0621 2.04
  153.0699 C12H9+ 1 153.0699 0.34
  154.0734 C11[13]CH9+ 1 154.0738 -2.15
  163.0542 C13H7+ 2 163.0542 0.03
  165.0698 C13H9+ 2 165.0699 -0.65
  167.0727 C12H9N+ 3 167.073 -1.36
  178.0781 C14H10+ 2 178.0777 2.16
  179.0834 C9H11N2O2+ 3 179.0815 10.39
  180.0815 C13H10N+ 2 180.0808 4.18
  181.0844 C12[13]CH10N+ 1 181.0847 -1.74
  190.0657 C14H8N+ 3 190.0651 3.07
  191.0713 C13[13]CH8N+ 1 191.069 11.95
  192.0692 C13H8N2+ 2 192.0682 5.42
  193.0721 C12[13]CH8N2+ 1 193.0721 0.09
  193.0879 C14H11N+ 3 193.0886 -3.4
  194.0968 C14H12N+ 3 194.0964 2.16
  195.081 C14H11O+ 3 195.0804 2.88
  195.0988 C13[13]CH12N+ 1 195.1003 -7.95
  196.0764 C13H10NO+ 3 196.0757 3.81
  205.0763 C14H9N2+ 3 205.076 1.58
  206.0846 C14H10N2+ 3 206.0838 3.87
  207.0927 C14H11N2+ 3 207.0917 4.9
  208.0764 C14H10NO+ 3 208.0757 3.62
  208.0955 C13[13]CH11N2+ 1 208.0956 -0.21
  209.0803 C13[13]CH10NO+ 1 209.0796 3.45
  210.0921 C14H12NO+ 3 210.0913 3.63
  211.0961 C13[13]CH12NO+ 1 211.0952 3.85
  235.098 C14H11N4+ 3 235.0978 0.76
  236.1009 C13[13]CH11N4+ 1 236.1017 -3.5
  291.1508 C19H19N2O+ 4 291.1492 5.61
  292.1537 C18[13]CH19N2O+ 1 292.1531 1.98
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  140.0498 6268 10
  152.0624 5664 9
  153.0699 29572 51
  154.0734 4312 7
  163.0542 6344 10
  165.0698 6288 10
  167.0727 5040 8
  178.0781 38888 67
  179.0834 12272 21
  180.0815 150880 260
  181.0844 19560 33
  190.0657 98392 170
  191.0713 24252 41
  192.0692 26884 46
  193.0721 4448 7
  193.0879 7688 13
  194.0968 21976 38
  195.081 3548 6
  195.0988 4556 7
  196.0764 4512 7
  205.0763 15684 27
  206.0846 70188 121
  207.0927 577616 999
  208.0764 44640 77
  208.0955 66432 114
  209.0803 7892 13
  210.0921 30824 53
  211.0961 4652 8
  235.098 83588 144
  236.1009 12696 21
  291.1508 64484 111
  292.1537 12420 21
//

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