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MassBank Record: EA258305

Valsartan; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+

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

ACCESSION: EA258305
RECORD_TITLE: Valsartan; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0a59-0960000000-ca847cc390cd0e68c6b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0545 C6H7+ 1 79.0542 2.83
  80.0494 C5H6N+ 1 80.0495 -0.94
  84.0811 C5H10N+ 1 84.0808 4.45
  105.0447 C6H5N2+ 1 105.0447 0.15
  115.0539 C9H7+ 1 115.0542 -2.67
  129.0445 C8H5N2+ 1 129.0447 -1.97
  129.0697 C10H9+ 1 129.0699 -1.45
  140.0494 C10H6N+ 1 140.0495 -0.25
  141.0701 C11H9+ 1 141.0699 1.51
  151.0545 C12H7+ 1 151.0542 1.94
  152.0621 C12H8+ 1 152.0621 0.38
  153.0698 C12H9+ 1 153.0699 -0.5
  155.0602 C10H7N2+ 1 155.0604 -1.19
  163.0542 C13H7+ 1 163.0542 -0.35
  165.0699 C13H9+ 1 165.0699 -0.16
  166.065 C12H8N+ 1 166.0651 -0.64
  166.0785 C13H10+ 1 166.0777 4.51
  167.0733 C12H9N+ 1 167.073 2.09
  177.0566 C13H7N+ 1 177.0573 -3.79
  178.0777 C14H10+ 1 178.0777 -0.07
  179.0731 C13H9N+ 1 179.073 0.72
  180.0808 C13H10N+ 1 180.0808 -0.09
  190.0651 C14H8N+ 1 190.0651 0.02
  191.0729 C14H9N+ 1 191.073 -0.47
  192.0688 C13H8N2+ 1 192.0682 3.13
  193.0887 C14H11N+ 1 193.0886 0.51
  194.0607 C13H8NO+ 1 194.06 3.4
  194.0965 C14H12N+ 1 194.0964 0.12
  195.0802 C14H11O+ 1 195.0804 -1.13
  196.0755 C13H10NO+ 1 196.0757 -1.17
  205.0761 C14H9N2+ 1 205.076 0.32
  206.0839 C14H10N2+ 1 206.0838 0
  207.0917 C14H11N2+ 1 207.0917 0.31
  208.0756 C14H10NO+ 1 208.0757 -0.24
  209.1071 C14H13N2+ 1 209.1073 -0.88
  210.0915 C14H12NO+ 1 210.0913 0.52
  221.1075 C15H13N2+ 1 221.1073 0.93
  235.0865 C15H11N2O+ 1 235.0866 -0.59
  290.1403 C17H16N5+ 2 290.14 0.89
  291.1494 C19H19N2O+ 1 291.1492 0.65
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  79.0545 32741.2 5
  80.0494 53093.6 9
  84.0811 19967.8 3
  105.0447 39109.8 7
  115.0539 72306.1 13
  129.0445 63963.6 11
  129.0697 20862.9 3
  140.0494 269481 48
  141.0701 37912 6
  151.0545 50160.4 9
  152.0621 136466.6 24
  153.0698 1375080.1 247
  155.0602 20225.7 3
  163.0542 213392.7 38
  165.0699 378990.3 68
  166.065 138935.7 25
  166.0785 55004.8 9
  167.0733 191669.4 34
  177.0566 45880.5 8
  178.0777 1584545.1 285
  179.0731 315256.5 56
  180.0808 5064284.5 911
  190.0651 3001990.6 540
  191.0729 571245.9 102
  192.0688 1282318 230
  193.0887 224049.8 40
  194.0607 33410.2 6
  194.0965 231772 41
  195.0802 80445.3 14
  196.0755 146126.6 26
  205.0761 870628.1 156
  206.0839 2531393.7 455
  207.0917 5548298.7 999
  208.0756 1066742.3 192
  209.1071 213180.4 38
  210.0915 289783.7 52
  221.1075 24253.5 4
  235.0865 178060.1 32
  290.1403 40552.7 7
  291.1494 122113.1 21
//

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