ACCESSION: MSBNK-BAFG-CSL23111010307
RECORD_TITLE: Meptazinol; 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$NAME: Meptazinol
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 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$SPLASH: splash10-0ufr-9000000000-6d78220ae7dda39b5161
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  35.9993 0.4 13
  37.007 1.9 62
  38.0152 1.2 39
  39.0228 5.5 180
  41.0392 1.1 36
  42.0336 1.7 55
  44.0494 6.1 199
  49.007 1.6 52
  50.015 9 294
  51.0231 30.5 999
  53.0382 1.2 39
  54.0334 1.4 45
  55.0176 1.5 49
  55.0537 0.5 16
  56.0497 0.5 16
  61.0072 1.1 36
  62.0146 2.5 81
  63.0227 5.4 176
  65.0385 4 131
  68.0502 0.4 13
  70.0653 1.6 52
  74.0149 1.9 62
  75.0228 1.4 45
  76.0313 1 32
  77.0385 27.5 900
  78.0464 1.2 39
  79.0542 1 32
  81.0315 0.5 16
  89.0387 3 98
  91.0544 1.5 49
  102.0475 1.1 36
  103.0542 1.2 39
  115.0528 4.6 150
  126.0467 0.8 26
  127.0507 0.7 22
  128.0607 0.7 22
//