ACCESSION: MSBNK-BAFG-CSL23111018577
RECORD_TITLE: Meperidine; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Meperidine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₅H₂₁NO₂
CH$EXACT_MASS: 247.1572
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: INCHIKEY XADCESSVHJOZHK-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.573 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 248.1645
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0006-9600000000-33df2b5a223134dd9069
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  39.0223 6.2 10
  42.0336 138.8 241
  43.041 6.4 11
  44.0492 150.3 261
  51.0223 5.8 10
  53.0383 15.3 26
  55.0535 13.5 23
  57.0568 9.9 17
  58.065 5.8 10
  65.0378 42.9 74
  70.0646 239.1 416
  77.0378 155.8 271
  79.0531 24.7 42
  80.0492 6.1 10
  81.0561 7.6 13
  82.0641 36.4 63
  83.0722 9 15
  91.0536 574 999
  94.0639 11.7 20
  96.0799 38.9 67
  98.0955 5.8 10
  99.0418 5.9 10
  102.0456 11.3 19
  103.0534 342.1 595
  105.0354 7 12
  105.0681 36.2 63
  115.0533 203.2 353
  116.0611 84.8 147
  117.069 40 69
  127.0537 24.8 43
  128.0609 87.8 152
  129.0689 58.8 102
  130.075 11.1 19
  131.0842 39.1 68
  158.097 15.6 27
  172.1119 6.3 10
  174.1273 78.4 136
//