ACCESSION: MSBNK-Athens_Univ-AU227904
RECORD_TITLE: Moclobemide; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 4.701 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$FOCUSED_ION: BASE_PEAK 189.1022
MS$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$SPLASH: splash10-000i-0900000000-c694e0fba38719ae15bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.9994 C6H4Cl+ 1 110.9996 -2.1
  138.9936 C7H4ClO+ 1 138.9945 -6.61
  139.9969 C6[13]CH4ClO+ 1 139.9984 -10.76
  140.9907 C7H4[37]ClO+ 1 140.9921 -9.96
  141.9942 C5H3ClN2O+ 2 141.9928 9.4
  182.036 C9H9ClNO+ 2 182.0367 -3.93
  183.039 C8[13]CH9ClNO+ 1 183.0406 -8.64
  184.0331 C9H9[37]ClNO+ 1 184.0343 -6.44
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  110.9994 12172 8
  138.9936 1401140 999
  139.9969 64596 46
  140.9907 310876 221
  141.9942 10260 7
  182.036 463012 330
  183.039 30860 22
  184.0331 94360 67
//