ACCESSION: MSBNK-BAFG-CSL23111010308
RECORD_TITLE: Meptazinol; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-004i-9400000000-483a6a57eb033703c654
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  39.0228 3 19
  41.0388 2.5 16
  44.0495 9.1 59
  50.0151 2.6 16
  51.023 14.6 94
  53.0387 2.3 14
  55.0181 5.7 37
  55.0547 3.2 20
  65.0392 6 38
  67.054 2.9 18
  70.0652 3.1 20
  77.0389 153.8 999
  78.0463 2.9 18
  79.0545 30.9 200
  81.0338 1.9 12
  89.0388 2.6 16
  91.0549 17.8 115
  94.0423 1.8 11
  103.0544 17.4 113
  105.0703 10.9 70
  107.0496 56.9 369
  115.0546 13.7 88
  116.0622 1.9 12
  117.0709 3.4 22
  127.0548 4.7 30
  128.0624 6.3 40
  131.0498 17.3 112
  132.0585 3.4 22
  133.0659 1.7 11
  145.0669 4.2 27
//