ACCESSION: MSBNK-BAFG-CSL23111010312
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$SPLASH: splash10-0a4i-2910000000-91ceebeb5b0551508366
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  44.0495 13.8 52
  55.0541 8.7 32
  67.0542 10 37
  70.065 5 18
  77.0387 50.6 191
  79.0544 25.5 96
  83.0856 4.1 15
  84.0811 5.1 19
  91.0546 17.9 67
  93.0702 4.5 17
  95.0857 5.8 21
  103.0544 10.1 38
  105.0702 30.1 113
  107.0495 264 999
  109.101 4.4 16
  115.0543 5.5 20
  117.0703 2.8 10
  119.0853 6.3 23
  121.0649 24.8 93
  126.1271 7.1 26
  128.0622 4.1 15
  131.0494 7.1 26
  132.0575 8.7 32
  133.0656 49.4 186
  135.0803 5.4 20
  145.0647 4 15
  146.0732 7.8 29
  147.0811 28.7 108
  161.097 25.5 96
  234.1868 71 268
//