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MassBank Record: KW108501

DIMETHOMORF; LC-ESI-ITFT; MS2; CE: 35 eV; R=nominal; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KW108501
RECORD_TITLE: DIMETHOMORF; LC-ESI-ITFT; MS2; CE: 35 eV; R=nominal; [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 1085

CH$NAME: DIMETHOMORF
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H22ClNO4
CH$EXACT_MASS: 387.1237
CH$SMILES: COc1ccc(cc1OC)C(=C\C(=O)N2CCOCC2)/c3ccc(Cl)cc3
CH$IUPAC: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14-
CH$LINK: CAS 110488-70-5
CH$LINK: PUBCHEM CID:5463781
CH$LINK: INCHIKEY QNBTYORWCCMPQP-JXAWBTAJSA-N
CH$LINK: CHEMSPIDER 4576347

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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV IT-MS
AC$MASS_SPECTROMETRY: RESOLUTION nominal
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 19.725 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid

MS$FOCUSED_ION: BASE_PEAK 388.1312
MS$FOCUSED_ION: PRECURSOR_M/Z 388.131
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$SPLASH: splash10-0udi-0009000000-67f6e91f6ce88e292eb5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.0427 CH9ClN3O+ 2 114.0429 -1.64
  122.1088 C9H14+ 1 122.109 -1.32
  139.125 C7H20Cl+ 1 139.1248 1.18
  208.0143 C11H2N3O2+ 2 208.0142 0.62
  302.055 C17H8N3O3+ 2 302.056 -3.39
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  114.0427 2179.1 35
  122.1088 698.3 11
  139.125 663.5 10
  208.0143 1623.5 26
  302.055 61589.7 999
//

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