ACCESSION: MSBNK-Eawag-EQ333104
RECORD_TITLE: Meperidine; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-00di-7970000000-d3f460862fa9a6d8be1f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 0.94
  67.0542 C5H7+ 1 67.0542 0.2
  70.0651 C4H8N+ 1 70.0651 0.06
  71.0729 C4H9N+ 1 71.073 -0.99
  79.0542 C6H7+ 1 79.0542 -0.46
  81.0335 C5H5O+ 1 81.0335 -0.01
  82.0651 C5H8N+ 1 82.0651 0.05
  83.073 C5H9N+ 1 83.073 0.47
  84.0809 C5H10N+ 1 84.0808 1.12
  91.0542 C7H7+ 1 91.0542 0.04
  96.0444 C5H6NO+ 1 96.0444 0
  96.0808 C6H10N+ 1 96.0808 0.46
  97.0886 C6H11N+ 1 97.0886 -0.11
  98.0965 C6H12N+ 1 98.0964 0.35
  99.0441 C5H7O2+ 1 99.0441 0.45
  103.0543 C8H7+ 1 103.0542 0.32
  105.0336 C7H5O+ 1 105.0335 0.94
  105.0699 C8H9+ 1 105.0699 0.41
  115.0543 C9H7+ 1 115.0542 0.46
  116.0621 C9H8+ 1 116.0621 0.67
  117.0699 C9H9+ 1 117.0699 -0.06
  127.0754 C7H11O2+ 1 127.0754 0.19
  128.062 C10H8+ 1 128.0621 -0.4
  129.0699 C10H9+ 1 129.0699 -0.05
  130.0778 C10H10+ 1 130.0777 0.45
  131.0856 C10H11+ 1 131.0855 0.48
  133.0649 C9H9O+ 1 133.0648 0.67
  140.0707 C7H10NO2+ 1 140.0706 0.46
  141.0699 C11H9+ 1 141.0699 0.09
  142.0865 C7H12NO2+ 1 142.0863 1.51
  143.0856 C11H11+ 1 143.0855 0.86
  145.0648 C10H9O+ 1 145.0648 0.13
  145.1012 C11H13+ 1 145.1012 0.44
  146.0964 C10H12N+ 1 146.0964 -0.52
  158.0965 C11H12N+ 1 158.0964 0.22
  159.0805 C11H11O+ 1 159.0804 0.18
  159.1044 C11H13N+ 1 159.1043 1.19
  169.0887 C12H11N+ 1 169.0886 0.47
  172.1121 C12H14N+ 1 172.1121 0.02
  174.1278 C12H16N+ 1 174.1277 0.54
  175.1355 C12H17N+ 1 175.1356 -0.06
  176.1434 C12H18N+ 1 176.1434 0.14
  184.1123 C13H14N+ 1 184.1121 1
  202.1226 C13H16NO+ 1 202.1226 0.05
  218.1177 C13H16NO2+ 1 218.1176 0.48
  220.1333 C13H18NO2+ 1 220.1332 0.57
  248.1647 C15H22NO2+ 1 248.1645 0.91
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  58.0652 1827585.4 4
  67.0542 1678671.4 4
  70.0651 313632480 838
  71.0729 397595.4 1
  79.0542 622840.7 1
  81.0335 1822945.6 4
  82.0651 4607151.5 12
  83.073 3186921.8 8
  84.0809 543508.6 1
  91.0542 30158768 80
  96.0444 1596651.2 4
  96.0808 12564728 33
  97.0886 10127091 27
  98.0965 28688852 76
  99.0441 15775361 42
  103.0543 30164874 80
  105.0336 4306853.5 11
  105.0699 11065375 29
  115.0543 3892490.8 10
  116.0621 2594998.5 6
  117.0699 24618074 65
  127.0754 403531.2 1
  128.062 2029480.9 5
  129.0699 7508446 20
  130.0778 4440525.5 11
  131.0856 87044104 232
  133.0649 1884279.4 5
  140.0707 1513721 4
  141.0699 673284.6 1
  142.0865 1468891.4 3
  143.0856 5993257.5 16
  145.0648 4297148.5 11
  145.1012 10573120 28
  146.0964 1635973.6 4
  158.0965 2042387.9 5
  159.0805 767827.2 2
  159.1044 2431836.8 6
  169.0887 793210.5 2
  172.1121 5879811 15
  174.1278 262443200 701
  175.1355 3115359 8
  176.1434 45344332 121
  184.1123 12103026 32
  202.1226 11405548 30
  218.1177 2225332.8 5
  220.1333 373693760 999
  248.1647 55528172 148
//