ACCESSION: MSBNK-Eawag-EQ360702
RECORD_TITLE: Norclozapine; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3607

CH$NAME: Norclozapine
CH$NAME: 3-chloro-6-piperazin-1-yl-5H-benzo[b][1,4]benzodiazepine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₇ClN₄
CH$EXACT_MASS: 312.11417
CH$SMILES: C1CN(CCN1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42
CH$IUPAC: InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2
CH$LINK: CAS 6104-71-8
CH$LINK: CHEBI 64050
CH$LINK: PUBCHEM CID:135409468
CH$LINK: INCHIKEY JNNOSTQEZICQQP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2718

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 5.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 313.1204
MS$FOCUSED_ION: PRECURSOR_M/Z 313.1215
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-03di-0029000000-640829bb0be971a592e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.065 C4H8N+ 1 70.0651 -1.51
  71.0602 C3H7N2+ 1 71.0604 -2.04
  227.0369 C13H8ClN2+ 1 227.0371 -0.72
  229.0522 C13H10ClN2+ 1 229.0527 -2.19
  244.0634 C13H11ClN3+ 1 244.0636 -0.74
  253.0525 C15H10ClN2+ 1 253.0527 -0.88
  270.079 C15H13ClN3+ 1 270.0793 -0.97
  296.0946 C17H15ClN3+ 1 296.0949 -0.98
  311.1048 C17H16ClN4+ 1 311.1058 -3.09
  313.1209 C17H18ClN4+ 1 313.1215 -1.69
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  70.065 9918205 28
  71.0602 467985.5 1
  227.0369 3522758.5 10
  229.0522 483754.8 1
  244.0634 14156074 40
  253.0525 20605558 59
  270.079 58632416 169
  296.0946 8046214.5 23
  311.1048 725727.2 2
  313.1209 345771008 999
//