ACCESSION: MSBNK-Athens_Univ-AU201903
RECORD_TITLE: N-(2,4-Dimethylphenyl)-N-methylimidoformamide; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 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$FOCUSED_ION: BASE_PEAK 163.1221
MS$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$SPLASH: splash10-01b9-0900000000-9e8c2d34dd0dbd8d5430
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  106.0646 C7H8N+ 1 106.0651 -4.64
  107.073 C7H9N+ 1 107.073 0.03
  115.0536 C9H7+ 1 115.0542 -5.33
  116.0488 C8H6N+ 1 116.0495 -5.48
  117.0566 C8H7N+ 1 117.0573 -6.07
  120.0799 C8H10N+ 1 120.0808 -7.34
  121.0877 C8H11N+ 1 121.0886 -7.32
  122.0957 C8H12N+ 1 122.0964 -5.84
  130.0642 C9H8N+ 1 130.0651 -7
  131.0716 C9H9N+ 1 131.073 -10.63
  132.0798 C9H10N+ 1 132.0808 -7.42
  134.0581 C6H6N4+ 2 134.0587 -4.18
  134.0944 C9H12N+ 1 134.0964 -14.94
  136.1113 C9H14N+ 1 136.1121 -6.02
  147.0911 C9H11N2+ 1 147.0917 -4.12
  148.0974 C9H12N2+ 1 148.0995 -14.16
  163.1219 C10H15N2+ 1 163.123 -6.38
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  106.0646 1624 24
  107.073 1248 18
  115.0536 1124 16
  116.0488 732 10
  117.0566 66828 999
  120.0799 6312 94
  121.0877 2760 41
  122.0957 33568 501
  130.0642 4988 74
  131.0716 4632 69
  132.0798 33204 496
  134.0581 348 5
  134.0944 420 6
  136.1113 380 5
  147.0911 1840 27
  148.0974 676 10
  163.1219 10396 155
//