ACCESSION: MSBNK-Athens_Univ-AU201904
RECORD_TITLE: N-(2,4-Dimethylphenyl)-N-methylimidoformamide; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.03
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 2019

CH$NAME: N-(2,4-Dimethylphenyl)-N-methylimidoformamide
CH$NAME: SCHEMBL11046767
CH$NAME: N-(2,4-dimethylphenyl)-N-methylmethanimidamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₄N₂
CH$EXACT_MASS: 162.1156984
CH$SMILES: Cc1ccc(c(c1)C)N(C)C=N
CH$IUPAC: InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12(3)7-11/h4-7,11H,1-3H3
CH$LINK: CAS -
CH$LINK: PUBCHEM CID:20470070
CH$LINK: INCHIKEY UBLNTZNUSGCINZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15060641
CH$LINK: COMPTOX DTXSID70891442

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 4.5 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$FOCUSED_ION: BASE_PEAK 163.122
MS$FOCUSED_ION: PRECURSOR_M/Z 163.123
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$SPLASH: splash10-014i-0900000000-5c6d8d92a3cbd1c88a93
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  106.0651 C7H8N+ 1 106.0651 -0.66
  107.0719 C7H9N+ 1 107.073 -10.23
  115.0539 C9H7+ 1 115.0542 -2.93
  116.0489 C8H6N+ 1 116.0495 -4.81
  117.0567 C8H7N+ 1 117.0573 -5.3
  120.0799 C8H10N+ 1 120.0808 -7.43
  121.0871 C8H11N+ 1 121.0886 -12.56
  122.0956 C8H12N+ 1 122.0964 -6.72
  130.0641 C9H8N+ 1 130.0651 -7.94
  131.0709 C9H9N+ 1 131.073 -15.42
  132.0793 C9H10N+ 1 132.0808 -11.15
  133.0753 C8H9N2+ 1 133.076 -5.28
  147.0903 C9H11N2+ 1 147.0917 -9.11
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  106.0651 1228 42
  107.0719 576 19
  115.0539 532 18
  116.0489 620 21
  117.0567 28856 999
  120.0799 3492 120
  121.0871 868 30
  122.0956 2540 87
  130.0641 6136 212
  131.0709 2364 81
  132.0793 3120 108
  133.0753 960 33
  147.0903 1328 45
//