ACCESSION: MSBNK-Athens_Univ-AU218911
RECORD_TITLE: Repaglinide; LC-ESI-QTOF; MS2; HILIC; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$FOCUSED_ION: BASE_PEAK 453.2794
MS$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$SPLASH: splash10-0089-0970000000-9fcc3f6b2e47d5f08dbe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0583 C8H7N+ 1 117.0573 8.13
  118.0661 C8H8N+ 1 118.0651 7.94
  120.0817 C8H10N+ 1 120.0808 7.32
  130.0659 C9H8N+ 1 130.0651 6.29
  131.0735 C9H9N+ 2 131.073 4.46
  132.0816 C9H10N+ 1 132.0808 6.53
  133.0871 C8[13]CH10N+ 1 133.0847 17.84
  144.0818 C10H10N+ 1 144.0808 7.11
  145.0889 C10H11N+ 2 145.0886 2.05
  146.0975 C10H12N+ 1 146.0964 7.55
  147.1007 C9[13]CH12N+ 1 147.1003 2.47
  158.0975 C11H12N+ 2 158.0964 6.55
  159.1049 C11H13N+ 2 159.1043 4.32
  160.1128 C11H14N+ 2 160.1121 4.48
  162.1289 C11H16N+ 2 162.1277 7.15
  163.1319 C10[13]CH16N+ 1 163.1316 1.6
  172.1135 C12H14N+ 2 172.1121 8.06
  173.12 C12H15N+ 2 173.1199 0.34
  174.1291 C12H16N+ 2 174.1277 8.12
  175.1326 C11[13]CH16N+ 1 175.1316 5.29
  179.0715 C10H11O3+ 2 179.0703 7.02
  186.1289 C13H16N+ 2 186.1277 6.37
  187.1356 C13H17N+ 2 187.1356 0.2
  188.1446 C13H18N+ 2 188.1434 6.63
  189.0558 C11H9O3+ 2 189.0546 6.3
  202.1606 C14H20N+ 2 202.159 7.9
  203.164 C13[13]CH20N+ 1 203.1629 5.14
  228.1761 C16H22N+ 2 228.1747 6.22
  230.1945 C16H24N+ 2 230.1903 18.08
  231.1958 C13H27O3+ 2 231.1955 1.27
  232.1989 C12[13]CH27O3+ 1 232.1994 -1.87
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  117.0583 20172 8
  118.0661 107760 42
  120.0817 31444 12
  130.0659 91352 36
  131.0735 62760 24
  132.0816 110540 43
  133.0871 12736 5
  144.0818 100500 39
  145.0889 38464 15
  146.0975 588356 233
  147.1007 43436 17
  158.0975 85580 34
  159.1049 63448 25
  160.1128 67812 26
  162.1289 535368 212
  163.1319 51948 20
  172.1135 305896 121
  173.12 89908 35
  174.1291 2428064 965
  175.1326 224992 89
  179.0715 80556 32
  186.1289 54216 21
  187.1356 22028 8
  188.1446 32344 12
  189.0558 28396 11
  202.1606 105596 41
  203.164 15260 6
  228.1761 21196 8
  230.1945 2512504 999
  231.1958 1432760 569
  232.1989 62988 25
//