ACCESSION: MSBNK-Eawag-EA033105
RECORD_TITLE: N'-(2,4-Dimethylphenyl)-N-methylformamidine; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [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 7500
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$SPLASH: splash10-03l0-0900000000-6c57804814ffbe487126
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.054 C6H7+ 1 79.0542 -2.87
  103.0543 C8H7+ 1 103.0542 1
  105.0699 C8H9+ 1 105.0699 0.41
  107.073 C7H9N+ 1 107.073 0.18
  115.0541 C9H7+ 1 115.0542 -1.27
  117.0573 C8H7N+ 1 117.0573 0.42
  120.0808 C8H10N+ 1 120.0808 0.29
  121.0886 C8H11N+ 1 121.0886 0.32
  122.0964 C8H12N+ 1 122.0964 -0.05
  123.081 C8H11O+ 1 123.0804 4.21
  131.0725 C9H9N+ 1 131.073 -3.44
  132.0807 C9H10N+ 1 132.0808 -0.27
  133.076 C8H9N2+ 1 133.076 -0.26
  136.1122 C9H14N+ 1 136.1121 0.69
  148.1002 C9H12N2+ 1 148.0995 4.59
  163.1229 C10H15N2+ 1 163.123 -0.34
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  79.054 81860.5 2
  103.0543 51364.9 1
  105.0699 3244228.6 109
  107.073 6293141.2 213
  115.0541 116547.1 3
  117.0573 4862280.2 164
  120.0808 1326889.2 44
  121.0886 151245.7 5
  122.0964 27881513.3 945
  123.081 92094.4 3
  131.0725 165064.8 5
  132.0807 15453530.9 523
  133.076 569299.2 19
  136.1122 237302.6 8
  148.1002 56095.2 1
  163.1229 29468538.8 999
//