ACCESSION: MSBNK-BAFG-CSL23111018566
RECORD_TITLE: Meperidine; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0udu-9000000000-61f797f5f8b79b16b939
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  30.0337 1.2 14
  35.9985 2 24
  37.0071 11.7 142
  38.0031 1.3 15
  38.0144 10 121
  39.0225 44.3 540
  40.0183 1.3 15
  41.0259 4.3 52
  41.0389 4.8 58
  42.0336 52.2 636
  43.0414 2.4 29
  44.0493 31.1 379
  49.0064 4.4 53
  50.0146 36.1 440
  51.0226 81.9 999
  52.03 1.4 17
  53.0378 1.7 20
  54.034 1.4 17
  59.9985 1.5 18
  61.0064 8.5 103
  62.0146 17 207
  63.0225 26.9 328
  65.0376 28.8 351
  67.0419 2.4 29
  73.0059 1.9 23
  74.0146 12.2 148
  75.0226 5.8 70
  76.0307 4.1 50
  77.0379 35.7 435
  78.046 4 48
  80.0488 3.9 47
  82.0641 1 12
  85.0065 1.1 13
  86.0131 2.7 32
  87.0213 3.1 37
  89.0379 17.3 211
  91.0537 7.2 87
  102.0449 5.5 67
  103.0533 0.9 10
  113.0378 0.9 10
  115.0529 20 243
  126.0449 2 24
  127.0539 2.8 34
  128.0609 4.1 50
//