ACCESSION: MSBNK-KWR-KW105903
RECORD_TITLE: 7,8-dimethoxy-1,3-dihydro-2H-3-benzazepin-2-one; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [M+H]+
DATE: 2017.03.12
AUTHORS: Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1059

CH$NAME: 7,8-dimethoxy-1,3-dihydro-2H-3-benzazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₃NO₃
CH$EXACT_MASS: 219.0895
CH$SMILES: COc1cc2CC(=O)NC=Cc2cc1OC
CH$IUPAC: InChI=1S/C12H13NO3/c1-15-10-5-8-3-4-13-12(14)7-9(8)6-11(10)16-2/h3-6H,7H2,1-2H3,(H,13,14)
CH$LINK: CAS 73942-87-7
CH$LINK: PUBCHEM CID:1482373
CH$LINK: INCHIKEY CPNZASIAJKSBBH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1223536
CH$LINK: COMPTOX DTXSID10363259

AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific
AC$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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS II
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.496 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid

MS$FOCUSED_ION: BASE_PEAK 220.0965
MS$FOCUSED_ION: PRECURSOR_M/Z 220.0968
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0

PK$SPLASH: splash10-0006-0900000000-44af86b0a12daeb50624
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  160.0757 C10H10NO+ 1 160.0757 -0.04
  161.0835 C10H11NO+ 1 161.0835 -0.31
  177.0909 C11H13O2+ 1 177.091 -0.88
  188.0709 C11H10NO2+ 1 188.0706 1.45
  189.0786 C11H11NO2+ 1 189.0784 0.73
  192.1017 C11H14NO2+ 1 192.1019 -1.23
  193.0361 C9H7NO4+ 1 193.037 -4.52
  202.086 C12H12NO2+ 1 202.0863 -1.12
  203.0699 C12H11O3+ 1 203.0703 -1.82
  205.0731 C11H11NO3+ 1 205.0733 -1.24
  220.0965 C12H14NO3+ 1 220.0968 -1.26
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  160.0757 108206 4
  161.0835 787431.2 32
  177.0909 27137.4 1
  188.0709 66520.6 2
  189.0786 102087 4
  192.1017 24452826 999
  193.0361 37577.8 1
  202.086 39419.4 1
  203.0699 306934.3 12
  205.0731 39726.2 1
  220.0965 434139.7 17
//