ACCESSION: MSBNK-Athens_Univ-AU218905
RECORD_TITLE: Repaglinide; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 12.062 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$FOCUSED_ION: BASE_PEAK 453.2786
MS$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$SPLASH: splash10-001i-0590000000-60f613e4ee0d364efcea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0654 C8H8N+ 2 118.0651 1.98
  120.0812 C8H10N+ 1 120.0808 3.54
  130.0655 C9H8N+ 2 130.0651 3.21
  131.0728 C9H9N+ 2 131.073 -0.91
  132.0812 C9H10N+ 2 132.0808 3.56
  144.0813 C10H10N+ 2 144.0808 3.37
  145.0883 C10H11N+ 2 145.0886 -2.31
  146.0972 C10H12N+ 2 146.0964 5.08
  147.1 C9[13]CH12N+ 1 147.1003 -2.03
  158.097 C11H12N+ 2 158.0964 3.67
  159.1042 C11H13N+ 2 159.1043 -0.59
  160.1123 C11H14N+ 2 160.1121 1.12
  162.1285 C11H16N+ 2 162.1277 4.61
  163.1314 C10[13]CH16N+ 1 163.1316 -1.18
  172.113 C12H14N+ 2 172.1121 5.18
  173.1192 C12H15N+ 2 173.1199 -4.2
  174.1287 C12H16N+ 2 174.1277 5.34
  175.1321 C11[13]CH16N+ 1 175.1316 2.54
  179.0709 C10H11O3+ 2 179.0703 3.72
  186.1284 C13H16N+ 2 186.1277 3.42
  188.1442 C13H18N+ 2 188.1434 4.17
  189.0554 C11H9O3+ 2 189.0546 3.93
  202.1602 C14H20N+ 2 202.159 5.66
  230.1926 C16H24N+ 2 230.1903 9.8
  231.1954 C13H27O3+ 2 231.1955 -0.36
  232.1985 C12[13]CH27O3+ 1 232.1994 -3.69
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  118.0654 38372 15
  120.0812 12728 5
  130.0655 38028 15
  131.0728 25744 10
  132.0812 44372 17
  144.0813 34780 13
  145.0883 16580 6
  146.0972 204780 82
  147.1 18068 7
  158.097 33924 13
  159.1042 24652 9
  160.1123 26944 10
  162.1285 189160 75
  163.1314 22064 8
  172.113 106100 42
  173.1192 35052 14
  174.1287 870856 348
  175.1321 83176 33
  179.0709 33100 13
  186.1284 21464 8
  188.1442 15856 6
  189.0554 12688 5
  202.1602 39388 15
  230.1926 2494092 999
  231.1954 504632 202
  232.1985 26816 10
//