ACCESSION: MSBNK-Eawag-EQ333102
RECORD_TITLE: Meperidine; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, 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 3331

CH$NAME: Meperidine
CH$NAME: ethyl 1-methyl-4-phenylpiperidine-4-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₁NO₂
CH$EXACT_MASS: 247.15723
CH$SMILES: CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3
CH$LINK: CAS 57-42-1
CH$LINK: KEGG D08343
CH$LINK: PUBCHEM CID:4058
CH$LINK: INCHIKEY XADCESSVHJOZHK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3918
CH$LINK: COMPTOX DTXSID9023253

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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 5.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 248.1647
MS$FOCUSED_ION: PRECURSOR_M/Z 248.1645
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
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$SPLASH: splash10-0002-0190000000-96507adebcd15f1cb917
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.51
  91.0542 C7H7+ 1 91.0542 0.26
  131.0856 C10H11+ 1 131.0855 0.94
  145.1014 C11H13+ 1 145.1012 1.81
  174.1278 C12H16N+ 1 174.1277 0.48
  202.1226 C13H16NO+ 1 202.1226 0.05
  220.1334 C13H18NO2+ 1 220.1332 0.66
  248.1646 C15H22NO2+ 1 248.1645 0.5
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  70.0651 12956684 9
  91.0542 1627831.6 1
  131.0856 1930547.6 1
  145.1014 1681100.1 1
  174.1278 228743040 160
  202.1226 34309572 24
  220.1334 164312256 115
  248.1646 1421129216 999
//