ACCESSION: MSBNK-BAFG-CSL23111010318
RECORD_TITLE: Meptazinol; 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$NAME: Meptazinol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₅H₂₃NO
CH$EXACT_MASS: 233.178
CH$SMILES: CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O
CH$IUPAC: InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3
CH$LINK: CAS 54340-58-8
CH$LINK: INCHIKEY JLICHNCFTLFZJN-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$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 5.641 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 234.1852
MS$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$SPLASH: splash10-0a6r-4900000000-f4022f4decb861934a22
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  41.0383 3.4 12
  44.0493 16.5 58
  51.0233 3.7 13
  55.0542 10.4 36
  67.054 9.9 35
  70.0655 6.1 21
  77.0388 117.4 417
  79.0544 52.2 185
  84.0805 3.5 12
  91.0542 29.2 103
  93.0697 5.3 18
  103.0542 19.7 70
  105.0703 47.8 169
  107.0494 280.9 999
  115.054 9.7 34
  117.0698 5.6 19
  119.086 4.7 16
  121.0642 12.4 44
  127.0547 4.4 15
  128.0616 7 24
  131.049 15.3 54
  132.0563 14.2 50
  133.0649 32 113
  145.0651 9.8 34
  146.0727 8.2 29
  147.0804 7.2 25
  161.0966 3.5 12
//