ACCESSION: MSBNK-BAFG-CSL23111018565
RECORD_TITLE: Meperidine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0uy3-9100000000-8540ff177f24ecb6d32b
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  30.0331 1.3 17
  35.9992 1.8 23
  37.0067 9.6 126
  38.0031 1 13
  38.0147 8.3 109
  39.0227 43.1 569
  40.0179 1.2 15
  41.0259 4.5 59
  41.0381 6 79
  42.0334 57.9 765
  43.0171 0.8 10
  43.0404 2.4 31
  44.0489 33.6 444
  49.0068 3.2 42
  50.0146 27.2 359
  51.0226 75.6 999
  52.0308 1.5 19
  53.0382 2.1 27
  54.0334 1.4 18
  56.0484 0.9 11
  59.998 1.3 17
  61.0065 6.2 81
  62.0142 12.3 162
  63.0221 24.7 326
  65.0379 40.7 537
  67.0412 2 26
  68.0486 0.9 11
  70.0658 0.8 10
  73.0063 1.8 23
  74.0136 9.7 128
  75.0223 6.5 85
  76.03 3.5 46
  77.0376 49.1 648
  78.0445 4.3 56
  80.0483 6 79
  81.0572 0.8 10
  82.0639 2 26
  86.0131 2.1 27
  87.0239 2 26
  89.0372 21.9 289
  91.0535 15.8 208
  101.0375 1.1 14
  102.0458 8.3 109
  103.0529 1.6 21
  113.0372 1.2 15
  114.0456 1.4 18
  115.0535 39.8 525
  126.0449 3.4 44
  127.0538 6.2 81
  128.0607 8.1 107
  139.054 1 13
//