ACCESSION: MSBNK-BAFG-CSL23111018569
RECORD_TITLE: Meperidine; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0udl-9000000000-342692a5f79dd35b5979
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  30.0335 2 25
  35.9991 2.7 35
  37.0069 13.5 175
  38.0021 1.8 23
  38.0149 10.7 139
  39.0226 42.7 554
  40.018 1.7 22
  41.0257 6.6 85
  41.0377 3.1 40
  42.0337 44.6 579
  43.041 2.2 28
  44.0492 23.9 310
  49.0067 6.5 84
  50.015 44.5 578
  51.0226 76.9 999
  52.0299 2 25
  53.039 1.4 18
  54.0346 1.5 19
  59.9985 2.1 27
  61.0058 7.5 97
  62.0146 16.3 211
  63.0222 23.3 302
  65.038 16.8 218
  67.0408 1.6 20
  68.0505 0.8 10
  73.0069 1.7 22
  74.0141 11.7 151
  75.0229 6.2 80
  76.0301 3.5 45
  77.038 19 246
  78.0454 1.6 20
  80.0484 3.1 40
  85.0074 1.3 16
  86.0142 2.3 29
  87.0221 1.5 19
  89.0375 11.4 148
  91.0536 2.5 32
  102.0462 3.8 49
  113.0373 0.8 10
  115.0533 10.5 136
  126.0446 1.4 18
  127.053 2.3 29
  128.0619 2.1 27
//