ACCESSION: MSBNK-Eawag-EA267507
RECORD_TITLE: Moclobemide; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2675

CH$NAME: Moclobemide
CH$NAME: 4-chloranyl-N-(2-morpholin-4-ylethyl)benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₇ClN₂O₂
CH$EXACT_MASS: 268.0979
CH$SMILES: Cl-c(ccc1C(=O)NCCN(CCO2)CC2)cc1
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$LINK: KEGG D02561
CH$LINK: PUBCHEM CID:4235
CH$LINK: INCHIKEY YHXISWVBGDMDLQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4087
CH$LINK: COMPTOX DTXSID9040554

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 269.1062
MS$FOCUSED_ION: PRECURSOR_M/Z 269.1051
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-000i-0900000000-26e37ce9ba0b814b7409
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.43
  70.0653 C4H8N+ 1 70.0651 2.49
  75.0229 C6H3+ 1 75.0229 -0.62
  79.0177 C5H3O+ 1 79.0178 -2.17
  86.9997 C4H4Cl+ 1 86.9996 1.22
  88.076 C4H10NO+ 1 88.0757 3.86
  93.0341 C3H8ClN+ 1 93.034 1.63
  110.9997 C6H4Cl+ 1 110.9996 1.22
  114.0915 C6H12NO+ 1 114.0913 1.14
  129.0103 C6H6ClO+ 1 129.0102 0.63
  138.9948 C7H4ClO+ 1 138.9945 1.81
  139.0063 C6H4ClN2+ 1 139.0058 3.94
  182.0371 C9H9ClNO+ 2 182.0367 2.04
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  50.015 9350.2 3
  70.0653 24973.2 8
  75.0229 12908.3 4
  79.0177 11955.3 3
  86.9997 76030.8 24
  88.076 8079.7 2
  93.0341 10685.9 3
  110.9997 78804.3 25
  114.0915 24915.5 8
  129.0103 32420.7 10
  138.9948 3056119.7 999
  139.0063 730617.8 238
  182.0371 330607.8 108
//