ACCESSION: MSBNK-Eawag-EA267506
RECORD_TITLE: Moclobemide; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-000i-0900000000-6fe640038cbc911e2bae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0653 C4H8N+ 1 70.0651 2.49
  86.9996 C4H4Cl+ 1 86.9996 0.41
  88.0757 C4H10NO+ 1 88.0757 0.34
  110.9998 C6H4Cl+ 1 110.9996 1.76
  114.0916 C6H12NO+ 1 114.0913 2.19
  129.0105 C6H6ClO+ 1 129.0102 2.95
  138.9947 C7H4ClO+ 1 138.9945 1.52
  182.0371 C9H9ClNO+ 2 182.0367 2.21
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  70.0653 13508 4
  86.9996 15625.8 4
  88.0757 9587.9 2
  110.9998 28264.3 8
  114.0916 62700 19
  129.0105 13108.4 3
  138.9947 3284316 999
  182.0371 1542619.1 469
//