ACCESSION: MSBNK-Eawag-EQ334902
RECORD_TITLE: Repaglinide; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 9.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 453.2744
MS$FOCUSED_ION: PRECURSOR_M/Z 453.2748
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$SPLASH: splash10-001i-3290000000-09290c2fec6bba0bfa06
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  86.0964 C5H12N+ 1 86.0964 -0.42
  162.1277 C11H16N+ 1 162.1277 -0.04
  174.1278 C12H16N+ 1 174.1277 0.54
  179.0701 C10H11O3+ 1 179.0703 -1.01
  189.0546 C11H9O3+ 1 189.0546 -0.16
  207.0652 C11H11O4+ 1 207.0652 0.02
  230.1903 C16H24N+ 1 230.1903 0.06
  231.1938 C11H25N3O2+ 1 231.1941 -1.55
  292.1544 C16H22NO4+ 1 292.1543 0.12
  453.2749 C27H37N2O4+ 1 453.2748 0.34
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  86.0964 276054016 445
  162.1277 198997184 320
  174.1278 4178142 6
  179.0701 2011472.5 3
  189.0546 1530227.1 2
  207.0652 4541517.5 7
  230.1903 619611456 999
  231.1938 667684.1 1
  292.1544 30843476 49
  453.2749 36871720 59
//