ACCESSION: MSBNK-BAFG-CSL23111010305
RECORD_TITLE: Meptazinol; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0fb9-9100000000-17bff0ab4f887c622d94
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  37.0071 1.3 24
  38.0147 0.9 17
  39.0228 5.6 105
  41.0385 1.6 30
  42.0335 1.4 26
  44.0496 7.5 141
  49.0071 1.6 30
  50.015 10.4 196
  51.023 37.3 705
  52.0302 0.6 11
  53.0386 2.4 45
  54.0342 0.8 15
  55.018 2.9 54
  56.0489 0.8 15
  61.0068 0.7 13
  62.0155 2.4 45
  63.0228 5.6 105
  65.0388 5.3 100
  66.0453 0.9 17
  68.0501 0.6 11
  70.0651 1.8 34
  74.0141 1.6 30
  75.023 1.7 32
  76.0304 0.7 13
  77.0386 52.8 999
  78.0459 2.1 39
  79.0545 2.2 41
  81.0335 1 18
  89.0387 4 75
  91.0529 3.7 70
  102.0463 1.6 30
  103.0533 3.1 58
  107.0482 1.1 20
  115.0537 7.9 149
  126.0457 1 18
  127.0537 1.6 30
  128.0617 0.9 17
  131.0501 0.9 17
//