ACCESSION: MSBNK-Eawag-EQ334951
RECORD_TITLE: Repaglinide; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3349

CH$NAME: Repaglinide
CH$NAME: 2-ethoxy-4-[2-[[3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₇H₃₆N₂O₄
CH$EXACT_MASS: 452.26751
CH$SMILES: CCOC1=C(C=CC(=C1)CC(=O)NC(CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)O
CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)
CH$LINK: PUBCHEM CID:4547
CH$LINK: INCHIKEY FAEKWTJYAYMJKF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4388

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 497.2656
MS$FOCUSED_ION: PRECURSOR_M/Z 451.2602
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0pb9-0102900000-3540b0d3d0d79d1f079b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0501 C7H7O- 1 107.0502 -1.39
  135.0816 C9H11O- 1 135.0815 0.31
  179.0714 C10H11O3- 1 179.0714 -0.04
  363.2446 C24H31N2O- 1 363.2442 1.25
  379.2393 C24H31N2O2- 1 379.2391 0.63
  407.2705 C26H35N2O2- 1 407.2704 0.29
  423.2285 C25H31N2O4- 1 423.2289 -0.92
  451.2606 C27H35N2O4- 1 451.2602 0.75
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  107.0501 772938.4 25
  135.0816 9305061 302
  179.0714 456226.4 14
  363.2446 111923.3 3
  379.2393 13560630 440
  407.2705 30749972 999
  423.2285 201109.5 6
  451.2606 26869506 872
//