ACCESSION: MSBNK-Athens_Univ-AU201905
RECORD_TITLE: N-(2,4-Dimethylphenyl)-N-methylimidoformamide; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 4.4 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$FOCUSED_ION: BASE_PEAK 163.1221
MS$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$SPLASH: splash10-014i-0900000000-781dede153960d36f78a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  106.0663 C7H8N+ 1 106.0651 11.47
  116.0486 C8H6N+ 1 116.0495 -7.74
  117.0568 C8H7N+ 1 117.0573 -4.58
  119.0726 C8H9N+ 1 119.073 -2.53
  120.0799 C8H10N+ 1 120.0808 -7.14
  130.064 C9H8N+ 1 130.0651 -8.76
  131.0592 C8H7N2+ 1 131.0604 -8.7
  132.0669 C8H8N2+ 1 132.0682 -9.81
  133.0746 C8H9N2+ 1 133.076 -10.42
  147.0911 C9H11N2+ 1 147.0917 -4.22
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  106.0663 468 58
  116.0486 704 88
  117.0568 7928 999
  119.0726 364 45
  120.0799 1956 246
  130.064 3740 471
  131.0592 772 97
  132.0669 704 88
  133.0746 464 58
  147.0911 316 39
//