ACCESSION: MSBNK-CASMI_2016-SM819151
RECORD_TITLE: Telmisartan; 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 8191

CH$NAME: Telmisartan
CH$NAME: 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₃H₃₀N₄O₂
CH$EXACT_MASS: 514.23688
CH$SMILES: CCCC1=Nc2c(C)cc(C3=Nc4ccccc4N3C)cc2N1Cc1ccc(-c2ccccc2C(O)=O)cc1
CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
CH$LINK: CAS 144701-48-4
CH$LINK: CHEBI 9434
CH$LINK: KEGG D00627
CH$LINK: PUBCHEM CID:65999
CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 59391
CH$LINK: COMPTOX DTXSID8023636

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 10.327 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 513.2295
MS$FOCUSED_ION: PRECURSOR_M/Z 513.2296
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$SPLASH: splash10-01p9-0093450000-1dd7fd500cf0b3c0dc32
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  260.1074 C18H14NO- 2 260.1081 -2.53
  272.1067 C17H12N4- 1 272.1067 -0.32
  274.1225 C17H14N4- 2 274.1224 0.46
  285.1139 C18H13N4- 1 285.1146 -2.42
  287.1303 C18H15N4- 2 287.1302 0.26
  288.1387 C18H16N4- 2 288.138 2.32
  299.1294 C19H15N4- 1 299.1302 -2.8
  301.1461 C19H17N4- 2 301.1459 0.79
  302.1534 C19H18N4- 1 302.1537 -0.88
  303.1615 C19H19N4- 2 303.1615 -0.01
  306.1116 C17H14N4O2- 1 306.1122 -2.07
  315.1617 C20H19N4- 2 315.1615 0.58
  334.1435 C19H18N4O2- 1 334.1435 -0.11
  425.1785 C31H23NO- 2 425.1785 0.07
  426.1862 C31H24NO- 2 426.1863 -0.32
  439.1929 C30H23N4- 2 439.1928 0.07
  440.2018 C32H26NO- 2 440.202 -0.51
  469.2397 C32H29N4- 1 469.2398 -0.24
  513.2295 C33H29N4O2- 1 513.2296 -0.22
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  260.1074 6671.1 5
  272.1067 35601.8 27
  274.1225 19977 15
  285.1139 3281.8 2
  287.1303 1289079.6 999
  288.1387 6422.2 4
  299.1294 3673.2 2
  301.1461 46798.6 36
  302.1534 28376.8 21
  303.1615 293926.2 227
  306.1116 3690.9 2
  315.1617 34401 26
  334.1435 58390.3 45
  425.1785 6020.2 4
  426.1862 11329 8
  439.1929 20436.5 15
  440.2018 43931 34
  469.2397 540354.1 418
  513.2295 816634.5 632
//