ACCESSION: MSBNK-Athens_Univ-AU383001
RECORD_TITLE: 2,4-dimethylphenylformamid; LC-ESI-QTOF; MS2; CE: 10 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$EXACT_MASS: 149.0840640
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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$FOCUSED_ION: BASE_PEAK 150.0905
MS$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$SPLASH: splash10-0udi-0900000000-03a58b4cdc94a67ef7cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0567 C8H7N+ 1 117.0573 -5.5
  122.0955 C8H12N+ 1 122.0964 -7.2
  123.0796 C8H11O+ 1 123.0804 -7.18
  132.0798 C9H10N+ 1 132.0808 -7.15
  133.0833 C8[13]CH10N+ 1 133.0839 -4.51
  150.0903 C9H12NO+ 1 150.0913 -6.64
  151.0934 C8[13]CH12NO+ 1 151.0945 -7.28
  152.0965 C7[13]CH12NO+ 1 152.097 -3.29
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  117.0567 6052 5
  122.0955 25240 23
  123.0796 36796 34
  132.0798 67212 62
  133.0833 7020 6
  150.0903 1075312 999
  151.0934 69556 65
  152.0965 6016 5
//