ACCESSION: MSBNK-Athens_Univ-AU227902
RECORD_TITLE: Moclobemide; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2018.12.19
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2279

CH$NAME: Moclobemide
CH$NAME: 4-chloro-N-(2-morpholin-4-ylethyl)benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₇ClN₂O₂
CH$EXACT_MASS: 268.0978555
CH$SMILES: c1cc(ccc1C(=O)NCCN2CCOCC2)Cl
CH$IUPAC: InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)
CH$LINK: CAS 71320-77-9
CH$LINK: CHEBI 83531
CH$LINK: KEGG D02561
CH$LINK: PUBCHEM CID:4235
CH$LINK: INCHIKEY YHXISWVBGDMDLQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4087
CH$LINK: COMPTOX DTXSID9040554

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.752 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 189.1015
MS$FOCUSED_ION: PRECURSOR_M/Z 269.1051
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-001i-0910000000-f1795d4f838ac1fab497
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  138.9933 C7H4ClO+ 1 138.9945 -8.87
  140.9902 C7H4[37]ClO+ 1 140.9921 -13.82
  182.0357 C9H9ClNO+ 2 182.0367 -5.85
  183.0388 C8[13]CH9ClNO+ 1 183.0406 -10.07
  184.0328 C9H9[37]ClNO+ 1 184.0343 -8.04
  185.0356 C9H10ClO2+ 2 185.0364 -4.02
  269.1046 C13H18ClN2O2+ 1 269.1051 -1.94
  270.1075 C12[13]CH18ClN2O2+ 1 270.109 -5.67
  271.1013 C13H18[37]ClN2O2+ 1 271.1027 -5.44
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  138.9933 49712 38
  140.9902 14876 11
  182.0357 1283636 999
  183.0388 91424 71
  184.0328 257076 200
  185.0356 13240 10
  269.1046 168296 130
  270.1075 26416 20
  271.1013 45188 35
//