ACCESSION: MSBNK-BAFG-CSL23111010315
RECORD_TITLE: Meptazinol; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0a4i-2900000000-dd89ebf6c12f3a859ee0
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  44.0494 16.8 40
  55.0543 10.3 24
  67.0545 12.9 31
  70.0657 6.2 14
  77.0389 44 106
  79.0546 26.5 64
  84.0814 6.4 15
  91.0547 19.6 47
  93.0706 6.2 14
  95.0864 6 14
  103.055 9.3 22
  105.0703 36.4 87
  107.0498 413.5 999
  115.0546 4.8 11
  119.0859 4.9 11
  121.0655 32.5 78
  126.129 6.6 15
  128.0624 4.8 11
  131.0499 5.4 13
  132.0579 12.5 30
  133.0658 66.3 160
  145.0656 4.9 11
  146.0737 14.3 34
  147.081 32.5 78
  161.0972 27.7 66
  234.1869 13.8 33
//