ACCESSION: MSBNK-Athens_Univ-AU218909
RECORD_TITLE: Repaglinide; LC-ESI-QTOF; MS2; HILIC; CE: 30 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 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: 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$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$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 1.529 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$FOCUSED_ION: BASE_PEAK 453.279
MS$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$SPLASH: splash10-01q9-0490100000-e3277ca910ef17888423
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  146.0968 C10H12N+ 2 146.0964 2.89
  162.1284 C11H16N+ 2 162.1277 3.89
  163.1318 C10[13]CH16N+ 1 163.1316 0.8
  174.1283 C12H16N+ 2 174.1277 3.42
  179.0708 C10H11O3+ 2 179.0703 2.76
  189.0556 C11H9O3+ 2 189.0546 5.41
  207.066 C11H11O4+ 2 207.0652 4.15
  230.194 C16H24N+ 2 230.1903 15.96
  231.195 C13H27O3+ 2 231.1955 -1.94
  232.1984 C12[13]CH27O3+ 1 232.1994 -4.32
  292.1562 C19H20N2O+ 2 292.157 -2.63
  293.1594 C18[13]CH20N2O+ 1 293.1609 -5.3
  453.2783 C27H37N2O4+ 1 453.2748 7.75
  454.2815 C26[13]CH37N2O4+ 1 454.2787 6.2
  455.2835 C25[13]C2H37N2O4+ 1 455.282 3.26
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  146.0968 15832 6
  162.1284 2190832 871
  163.1318 198708 78
  174.1283 113012 44
  179.0708 26348 10
  189.0556 15204 6
  207.066 38004 15
  230.194 2512776 999
  231.195 1820088 723
  232.1984 79952 31
  292.1562 306024 121
  293.1594 41428 16
  453.2783 492920 195
  454.2815 123592 49
  455.2835 16624 6
//