ACCESSION: MSBNK-BAFG-CSL23111018580
RECORD_TITLE: Meperidine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-00mo-9300000000-92aaf34742fe7e548085
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  37.0068 5.3 21
  38.0146 4.4 17
  39.0226 33.6 136
  41.0379 8.1 32
  42.0336 134.1 544
  43.0416 6.9 28
  44.0492 87.7 356
  50.0146 12 48
  51.0225 62.3 252
  53.0382 8.2 33
  55.0531 2.5 10
  56.0492 3.4 13
  57.0564 3 12
  58.0644 3 12
  61.006 3.1 12
  62.0143 5.2 21
  63.0224 16.6 67
  65.0381 118.5 481
  67.0404 5.9 23
  68.0485 3.4 13
  70.0649 23.9 97
  74.0142 2.8 11
  75.0216 5 20
  76.0293 3.3 13
  77.0382 246.1 999
  78.0457 8.2 33
  79.0528 7.9 32
  80.0484 9.7 39
  81.0562 6 24
  82.0647 10.9 44
  89.0378 34.1 138
  91.0537 186.7 757
  94.065 3.4 13
  96.0801 5.9 23
  102.046 23.3 94
  103.0537 49 198
  105.043 3.7 15
  115.0538 209.7 851
  116.061 11.9 48
  117.0687 2.6 10
  126.0452 5.2 21
  127.0538 20.4 82
  128.0616 62.9 255
  129.0679 4 16
  130.0618 2.8 11
  155.0582 3.3 13
//