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MassBank Record: MSBNK-Athens_Univ-AU383003

2,4-dimethylphenylformamid; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+

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

ACCESSION: MSBNK-Athens_Univ-AU383003
RECORD_TITLE: 2,4-dimethylphenylformamid; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.08
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3830

CH$NAME: 2,4-dimethylphenylformamid
CH$NAME: N-(2,4-dimethylphenyl)formamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H11NO
CH$EXACT_MASS: 149.084064
CH$SMILES: CC1=CC(C)=C(NC=O)C=C1
CH$IUPAC: InChI=1S/C9H11NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-6H,1-2H3,(H,10,11)
CH$LINK: CAS 60397-77-5
CH$LINK: PUBCHEM CID:92363
CH$LINK: INCHIKEY JOFDPSBOUCXJCC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 83385
CH$LINK: COMPTOX DTXSID6037697

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.4 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 150.0903
MS$FOCUSED_ION: PRECURSOR_M/Z 150.0913
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-01b9-0900000000-01ad46cc53e2a629b827
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  106.0645 C7H8N+ 1 106.0651 -5.52
  107.0707 C7H9N+ 1 107.073 -20.83
  117.0565 C8H7N+ 1 117.0573 -6.45
  118.0604 C3H8N3O2+ 1 118.0611 -5.9
  120.0801 C8H10N+ 1 120.0808 -5.36
  121.0645 C8H9O+ 1 121.0648 -2.14
  121.0878 C8H11N+ 1 121.0886 -6.27
  122.0957 C8H12N+ 1 122.0964 -5.96
  123.0795 C8H11O+ 1 123.0804 -7.91
  130.0641 C9H8N+ 1 130.0651 -7.67
  131.0703 C9H9N+ 1 131.073 -20.47
  132.0801 C9H10N+ 1 132.0808 -4.96
  150.091 C9H12NO+ 1 150.0913 -2.12
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  106.0645 744 101
  107.0707 704 95
  117.0565 7340 999
  118.0604 708 96
  120.0801 1760 239
  121.0645 668 90
  121.0878 556 75
  122.0957 1692 230
  123.0795 2348 319
  130.0641 760 103
  131.0703 416 56
  132.0801 2172 295
  150.091 1268 172
//

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