ACCESSION: MSBNK-Athens_Univ-AU218910
RECORD_TITLE: Repaglinide; LC-ESI-QTOF; MS2; HILIC; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 1.515 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$FOCUSED_ION: BASE_PEAK 453.2792
MS$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$SPLASH: splash10-001i-0490000000-280f48a6d0a7507f824c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0658 C8H8N+ 1 118.0651 6.08
  130.0658 C9H8N+ 1 130.0651 5.3
  131.0733 C9H9N+ 2 131.073 2.53
  132.0815 C9H10N+ 1 132.0808 5.37
  144.0815 C10H10N+ 2 144.0808 5.31
  146.0973 C10H12N+ 2 146.0964 6.29
  158.0972 C11H12N+ 2 158.0964 4.92
  159.1044 C11H13N+ 2 159.1043 1.14
  160.1126 C11H14N+ 2 160.1121 3.08
  162.1288 C11H16N+ 2 162.1277 6.35
  163.132 C10[13]CH16N+ 1 163.1316 2.03
  172.1131 C12H14N+ 2 172.1121 5.9
  173.1197 C12H15N+ 2 173.1199 -0.91
  174.1288 C12H16N+ 2 174.1277 6.43
  175.1323 C11[13]CH16N+ 1 175.1316 3.65
  179.0714 C10H11O3+ 2 179.0703 6.26
  189.0555 C11H9O3+ 2 189.0546 4.64
  202.1601 C14H20N+ 2 202.159 5.51
  207.0665 C11H11O4+ 2 207.0652 6.23
  230.1937 C16H24N+ 2 230.1903 14.87
  231.1956 C13H27O3+ 2 231.1955 0.62
  232.1989 C12[13]CH27O3+ 1 232.1994 -2.14
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  118.0658 20776 8
  130.0658 19168 7
  131.0733 13952 5
  132.0815 23928 9
  144.0815 20496 8
  146.0973 125512 49
  158.0972 15640 6
  159.1044 13356 5
  160.1126 17140 6
  162.1288 1041760 414
  163.132 91688 36
  172.1131 51208 20
  173.1197 19972 7
  174.1288 829464 329
  175.1323 79840 31
  179.0714 68064 27
  189.0555 38968 15
  202.1601 38180 15
  207.0665 15356 6
  230.1937 2511408 999
  231.1956 1994020 793
  232.1989 90624 36
//