ACCESSION: MSBNK-Eawag-EQ333103
RECORD_TITLE: Meperidine; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-00di-1490000000-d1e318ddf3f73eb8db30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 0.06
  82.0651 C5H8N+ 1 82.0651 0.05
  83.073 C5H9N+ 1 83.073 -0.01
  91.0541 C7H7+ 1 91.0542 -0.95
  96.0807 C6H10N+ 1 96.0808 -0.27
  97.0886 C6H11N+ 1 97.0886 0.3
  98.0965 C6H12N+ 1 98.0964 0.45
  99.0441 C5H7O2+ 1 99.0441 0.75
  103.0541 C8H7+ 1 103.0542 -1.23
  105.0699 C8H9+ 1 105.0699 0.13
  117.07 C9H9+ 1 117.0699 1.14
  127.0753 C7H11O2+ 1 127.0754 -0.52
  129.0695 C10H9+ 1 129.0699 -2.76
  131.0856 C10H11+ 1 131.0855 0.25
  143.0857 C11H11+ 1 143.0855 1.56
  145.065 C10H9O+ 1 145.0648 1.23
  145.1012 C11H13+ 1 145.1012 0.3
  158.0965 C11H12N+ 1 158.0964 0.41
  159.1042 C11H13N+ 1 159.1043 -0.63
  172.1123 C12H14N+ 1 172.1121 1.42
  174.1278 C12H16N+ 1 174.1277 0.48
  175.1355 C12H17N+ 1 175.1356 -0.12
  176.1434 C12H18N+ 1 176.1434 0.08
  184.1122 C13H14N+ 1 184.1121 0.46
  202.1227 C13H16NO+ 1 202.1226 0.1
  220.1333 C13H18NO2+ 1 220.1332 0.52
  230.1541 C15H20NO+ 1 230.1539 0.47
  246.1495 C15H20NO2+ 1 246.1489 2.5
  248.1646 C15H22NO2+ 1 248.1645 0.58
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  70.0651 106993072 230
  82.0651 658718.1 1
  83.073 517826.7 1
  91.0541 4402453.5 9
  96.0807 3199689.8 6
  97.0886 2020023.2 4
  98.0965 5167884 11
  99.0441 3458230.5 7
  103.0541 3319417 7
  105.0699 2062850.9 4
  117.07 4831416 10
  127.0753 1193378.6 2
  129.0695 546733.2 1
  131.0856 16658005 35
  143.0857 2031101 4
  145.065 3460714.8 7
  145.1012 7676650.5 16
  158.0965 1452296.9 3
  159.1042 730260.1 1
  172.1123 1911978.5 4
  174.1278 345298048 745
  175.1355 1865216.1 4
  176.1434 14799277 31
  184.1122 6404011.5 13
  202.1227 25764442 55
  220.1333 462934464 999
  230.1541 484471.9 1
  246.1495 1558567 3
  248.1646 391949472 845
//