ACCESSION: MSBNK-BAFG-CSL23111018567
RECORD_TITLE: Meperidine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-006x-9800000000-1e69796a13a26d615fa3
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  42.0337 107.8 207
  44.0492 195.3 375
  53.0383 11.3 21
  55.0536 13.8 26
  57.0568 12 23
  58.0645 6.4 12
  65.0374 17.6 33
  70.0647 483.6 929
  77.0378 68.6 131
  79.0531 17.6 33
  81.0324 12.7 24
  82.0643 40.6 78
  83.0719 12.2 23
  91.0536 519.7 999
  94.0648 12.8 24
  96.0798 57.8 111
  97.0877 16.1 30
  98.0956 35.5 68
  99.0431 26.2 50
  103.0536 388.8 747
  105.0331 12.5 24
  105.0684 62.8 120
  115.0533 145.6 279
  116.0613 89.4 171
  117.0691 85 163
  127.0537 15.2 29
  128.0613 61.2 117
  129.0693 94.2 181
  130.0772 21.4 41
  131.0852 189.3 363
  141.0698 6.5 12
  143.0839 13.8 26
  158.0956 19.8 38
  159.1027 10.1 19
  172.1112 19.9 38
  174.1271 306.4 588
  176.1426 32.4 62
  184.1113 12.2 23
  220.1326 82 157
//