ACCESSION: MSBNK-BAFG-CSL23111018579
RECORD_TITLE: Meperidine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-00mo-9400000000-1e9c447b841a3879c7d6
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  39.0225 24 62
  41.0382 10.9 28
  42.0335 162.1 421
  43.041 8.3 21
  44.0493 131.7 342
  50.014 5.6 14
  51.0224 37.2 96
  53.0383 11.3 29
  55.0532 5.9 15
  56.0497 3.8 9
  57.0561 5.3 13
  58.064 4.3 11
  63.0224 11 28
  65.038 120.5 313
  67.0402 5.6 14
  68.0488 5.1 13
  70.0644 63.9 166
  77.0379 322.3 838
  78.0455 5.5 14
  79.0538 17.4 45
  80.0484 12 31
  81.0564 8.5 22
  82.0643 24.2 62
  89.0376 30 78
  91.0536 384 999
  94.0632 8.8 22
  96.0807 18.5 48
  102.0457 23.7 61
  103.0534 142.6 370
  105.0442 5.8 15
  105.0684 8.1 21
  115.0535 278.5 724
  116.0614 41.3 107
  117.0684 7.7 20
  127.0526 26.9 69
  128.0611 93.6 243
  129.0686 18.5 48
  141.0686 3.8 9
  143.0715 5.1 13
  158.0949 4 10
  167.0722 5.3 13
//