ACCESSION: MSBNK-BAFG-CSL23111018568
RECORD_TITLE: Meperidine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-00mo-9200000000-6bc540482119d6f2e515
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  37.0071 7.2 45
  38.0151 7.3 46
  39.0225 42.4 268
  41.0259 2.8 17
  41.0379 7.6 48
  42.0338 95.1 601
  43.0408 4.9 30
  44.0493 62.9 397
  50.0151 18.3 115
  51.0226 76 480
  53.0384 5.1 32
  56.0495 1.7 10
  61.0063 3.4 21
  62.014 6.9 43
  63.0223 24.9 157
  65.0383 89.8 567
  67.0404 5 31
  68.05 1.6 10
  70.064 6.9 43
  74.0144 4.7 29
  75.0226 5.2 32
  76.0307 4 25
  77.038 158 999
  78.0462 7.7 48
  79.0534 3.4 21
  80.0487 9.1 57
  81.0565 3.1 19
  82.0643 6.9 43
  89.0381 34.6 218
  91.0535 82.8 523
  94.0633 2.1 13
  96.0791 2 12
  101.0385 1.8 11
  102.0451 19.4 122
  103.0532 16 101
  105.0448 2.9 18
  114.046 2.2 13
  115.0539 121.6 768
  116.0621 4.2 26
  126.0461 4.7 29
  127.0539 13.9 87
  128.0617 30.9 195
  139.0554 1.6 10
  155.0591 1.9 12
//