ACCESSION: MSBNK-CASMI_2016-SM860851
RECORD_TITLE: Valsartan; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8608

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$EXACT_MASS: 435.22704
CH$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: KEGG D00400
CH$LINK: PUBCHEM CID:60846
CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N
CH$LINK: CHEMSPIDER 54833

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.928 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 434.2196
MS$FOCUSED_ION: PRECURSOR_M/Z 434.2198
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-003r-0912600000-feeef5a05d8ef569460d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0485 C3H5N3- 1 83.0489 -4.21
  99.0802 C4H9N3- 1 99.0802 0.22
  100.0755 C3H8N4- 1 100.0754 1.01
  101.0596 C3H7N3O- 1 101.0595 0.98
  114.0915 C4H10N4- 1 114.0911 3.29
  116.0709 C3H8N4O- 1 116.0704 4.7
  125.0967 C8H13O- 1 125.0972 -3.66
  141.1284 C9H17O- 1 141.1285 -0.29
  154.1237 C9H16NO- 1 154.1237 -0.53
  156.1394 C9H18NO- 1 156.1394 0
  164.0632 C13H8- 1 164.0631 0.11
  165.0712 C13H9- 1 165.071 1.28
  167.0503 C12H7O- 1 167.0502 0.43
  178.0787 C14H10- 1 178.0788 -0.41
  179.0866 C14H11- 1 179.0866 -0.09
  180.0579 C13H8O- 1 180.0581 -0.83
  181.0659 C13H9O- 1 181.0659 0.16
  190.0664 C14H8N- 1 190.0662 0.94
  192.0583 C14H8O- 1 192.0581 1.05
  192.0819 C14H10N- 1 192.0819 -0.02
  193.0659 C14H9O- 1 193.0659 0.21
  194.0977 C14H12N- 1 194.0975 0.85
  195.045 C13H7O2- 1 195.0452 -0.6
  195.0813 C14H11O- 1 195.0815 -1.35
  200.1292 C10H18NO3- 1 200.1292 0.14
  204.0823 C15H10N- 1 204.0819 2.1
  205.1022 C16H13- 1 205.1023 -0.56
  206.0847 C14H10N2- 1 206.0849 -1.22
  207.0927 C14H11N2- 1 207.0928 -0.14
  209.0613 C14H9O2- 1 209.0608 2.42
  210.0689 C14H10O2- 1 210.0686 1.51
  221.134 C17H17- 1 221.1336 1.79
  222.1039 C14H12N3- 2 222.1037 1.1
  223.0763 C15H11O2- 1 223.0765 -0.87
  234.0914 C14H10N4- 2 234.0911 1.36
  234.1283 C17H16N- 1 234.1288 -2.07
  235.0989 C14H11N4- 1 235.0989 -0.04
  248.1443 C18H18N- 1 248.1445 -0.59
  250.1098 C14H12N5- 1 250.1098 -0.16
  276.1507 C18H18N3- 2 276.1506 0.32
  278.1548 C19H20NO- 2 278.155 -1
  294.1507 C19H20NO2- 1 294.15 2.62
  304.1568 C18H18N5- 2 304.1568 -0.04
  307.1451 C19H19N2O2- 2 307.1452 -0.23
  316.206 C23H26N- 1 316.2071 -3.34
  332.2019 C23H26NO- 2 332.202 -0.27
  334.1679 C19H20N5O- 2 334.1673 1.61
  334.2179 C23H28NO- 2 334.2176 0.75
  350.1621 C19H20N5O2- 2 350.1622 -0.35
  362.2237 C23H28N3O- 1 362.2238 -0.3
  390.2298 C23H28N5O- 1 390.2299 -0.31
  391.2031 C24H27N2O3- 2 391.2027 0.85
  406.2137 C24H28N3O3- 1 406.2136 0.13
  416.2092 C24H26N5O2- 1 416.2092 -0.04
  434.2197 C24H28N5O3- 1 434.2198 -0.2
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  83.0485 11297.9 2
  99.0802 32777.1 6
  100.0755 115001.9 23
  101.0596 153047.1 31
  114.0915 33633.7 6
  116.0709 1040622.2 214
  125.0967 73628.8 15
  141.1284 187292 38
  154.1237 5898.4 1
  156.1394 362262 74
  164.0632 96365.9 19
  165.0712 45781.5 9
  167.0503 35773 7
  178.0787 393425 81
  179.0866 2932162 604
  180.0579 36287.8 7
  181.0659 25712.1 5
  190.0664 9311.7 1
  192.0583 81462.8 16
  192.0819 579008 119
  193.0659 135341.7 27
  194.0977 23057.5 4
  195.045 36065.8 7
  195.0813 10549.6 2
  200.1292 28390.6 5
  204.0823 53175.1 10
  205.1022 33936.3 6
  206.0847 71804.2 14
  207.0927 126776.1 26
  209.0613 9785.9 2
  210.0689 11553.8 2
  221.134 7856 1
  222.1039 13367.2 2
  223.0763 25987.9 5
  234.0914 34069.7 7
  234.1283 8313.3 1
  235.0989 288665.6 59
  248.1443 64188 13
  250.1098 27885.5 5
  276.1507 315623.6 65
  278.1548 25924.9 5
  294.1507 42960.2 8
  304.1568 298822.2 61
  307.1451 217057.3 44
  316.206 9865.3 2
  332.2019 97462.1 20
  334.1679 6633.6 1
  334.2179 10923.9 2
  350.1621 956615.2 197
  362.2237 28273.3 5
  390.2298 25498.6 5
  391.2031 192828.4 39
  406.2137 25904.3 5
  416.2092 13748.9 2
  434.2197 4848616.5 999
//