ACCESSION: MSBNK-BAFG-CSL23111018570
RECORD_TITLE: Meperidine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0ftf-9100000000-9fa85dc4f0cc3f5a26c5
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  30.033 2 20
  35.9992 2 20
  37.0068 7.9 80
  38.0145 6.1 62
  39.0226 47.3 482
  41.0257 5.3 54
  41.0378 6.8 69
  42.0336 72.9 743
  43.0175 1.1 11
  43.0412 3.5 35
  44.0492 46.1 469
  49.0063 2.1 21
  50.0146 25.8 263
  51.0226 84.5 861
  52.0316 1.5 15
  53.038 2.9 29
  54.0336 2.3 23
  56.0492 1.6 16
  59.9981 1.3 13
  61.0064 6.3 64
  62.0139 10.6 108
  63.0219 24.8 252
  65.0378 68.2 695
  67.0408 3.8 38
  68.0496 1.3 13
  70.064 3 30
  74.0141 7 71
  75.0215 6.9 70
  76.0297 4.1 41
  77.0377 98 999
  78.0449 4.5 45
  79.0531 1.5 15
  80.0485 7.2 73
  81.0561 1.9 19
  82.0637 3.3 33
  86.013 1.3 13
  87.0225 1.9 19
  89.0375 29.9 304
  91.0534 39.6 403
  101.0384 1.4 14
  102.0455 13.6 138
  103.0524 4.7 47
  105.0446 1.2 12
  113.0376 1.2 12
  115.0534 74.4 758
  116.0624 1.3 13
  126.0444 4.6 46
  127.0523 9.5 96
  128.0605 17.2 175
  139.0513 2 20
//