ACCESSION: MSBNK-Eawag-EA033111
RECORD_TITLE: N'-(2,4-Dimethylphenyl)-N-methylformamidine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 331

CH$NAME: N'-(2,4-Dimethylphenyl)-N-methylformamidine
CH$NAME: Methanimidamide, N-(2,4-dimethylphenyl)-N'-methyl-
CH$NAME: N-(2,4-dimethylphenyl)-N'-methyl-formamidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₄N₂
CH$EXACT_MASS: 162.1157
CH$SMILES: C(=NC)Nc1c(cc(cc1)C)C
CH$IUPAC: InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12)
CH$LINK: CAS 33089-74-6
CH$LINK: PUBCHEM CID:36326
CH$LINK: INCHIKEY JIIOLEGNERQDIP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 33406
CH$LINK: COMPTOX DTXSID1037696

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.1229
MS$FOCUSED_ION: PRECURSOR_M/Z 163.123
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-03l0-0900000000-a79d4d631aaead79b560
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0384 C6H5+ 1 77.0386 -2.42
  79.0541 C6H7+ 1 79.0542 -1.35
  105.0698 C8H9+ 1 105.0699 -0.35
  106.0648 C7H8N+ 1 106.0651 -3.35
  107.0729 C7H9N+ 1 107.073 -0.19
  115.0541 C9H7+ 1 115.0542 -1.1
  117.0573 C8H7N+ 1 117.0573 0.08
  120.0807 C8H10N+ 1 120.0808 -0.3
  121.0886 C8H11N+ 1 121.0886 -0.17
  122.0964 C8H12N+ 1 122.0964 -0.05
  131.073 C9H9N+ 1 131.073 0.45
  132.0807 C9H10N+ 1 132.0808 -0.27
  133.0759 C8H9N2+ 1 133.076 -0.79
  136.1119 C9H14N+ 1 136.1121 -1.07
  148.0995 C9H12N2+ 1 148.0995 0.07
  163.1229 C10H15N2+ 1 163.123 -0.34
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  77.0384 37444.2 1
  79.0541 94862 2
  105.0698 3125090 98
  106.0648 94625.7 2
  107.0729 6306286.9 197
  115.0541 136333.9 4
  117.0573 4888313.6 153
  120.0807 1097884.6 34
  121.0886 109269.2 3
  122.0964 29243357.2 917
  131.073 122131.3 3
  132.0807 16790273.8 526
  133.0759 523285.9 16
  136.1119 193113.6 6
  148.0995 66162.4 2
  163.1229 31828269.8 999
//