ACCESSION: MSBNK-Athens_Univ-AU218903
RECORD_TITLE: Repaglinide; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, 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 2189

CH$NAME: Repaglinide
CH$NAME: 2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₇H₃₆N₂O₄
CH$EXACT_MASS: 452.2675076
CH$SMILES: CCOc1cc(ccc1C(=O)O)CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3
CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1
CH$LINK: CAS 135062-02-1
CH$LINK: CHEBI 8805
CH$LINK: KEGG D00594
CH$LINK: PUBCHEM CID:65981
CH$LINK: INCHIKEY FAEKWTJYAYMJKF-QHCPKHFHSA-N
CH$LINK: CHEMSPIDER 59377
CH$LINK: COMPTOX DTXSID3023552

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 12.103 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 453.2789
MS$FOCUSED_ION: PRECURSOR_M/Z 453.2748
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$SPLASH: splash10-001i-0290000000-4867f74dff429e78bb45
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  162.1286 C11H16N+ 2 162.1277 5.25
  163.1317 C10[13]CH16N+ 1 163.1316 0.7
  174.1284 C12H16N+ 2 174.1277 4.09
  207.0664 C11H11O4+ 2 207.0652 5.74
  230.1927 C16H24N+ 2 230.1903 10.47
  231.1955 C13H27O3+ 2 231.1955 0.25
  232.1987 C12[13]CH27O3+ 1 232.1994 -3.12
  292.1565 C19H20N2O+ 2 292.157 -1.67
  293.1591 C18[13]CH20N2O+ 1 293.1609 -6.2
  453.2783 C27H37N2O4+ 1 453.2748 7.78
  454.2815 C26[13]CH37N2O4+ 1 454.2787 6.13
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  162.1286 739980 296
  163.1317 66216 26
  174.1284 36908 14
  207.0664 14428 5
  230.1927 2492404 999
  231.1955 566884 227
  232.1987 30060 12
  292.1565 93512 37
  293.1591 14544 5
  453.2783 136440 54
  454.2815 36852 14
//