MassBank Record: EA033113

Home Search Record Index Data Privacy Imprint

N'-(2,4-Dimethylphenyl)-N-methylformamidine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: EA033113
RECORD_TITLE: N'-(2,4-Dimethylphenyl)-N-methylformamidine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-0a4i-0900000000-ffedada3baff5b8c6a2e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 -0.22
  79.0542 C6H7+ 1 79.0542 0.04
  91.0542 C7H7+ 1 91.0542 -0.29
  95.049 C6H7O+ 1 95.0491 -1.07
  95.0856 C7H11+ 1 95.0855 0.77
  103.0542 C8H7+ 1 103.0542 -0.06
  105.0699 C8H9+ 1 105.0699 0.03
  106.0651 C7H8N+ 1 106.0651 -0.05
  107.073 C7H9N+ 1 107.073 0.18
  115.0542 C9H7+ 1 115.0542 0.2
  117.0573 C8H7N+ 1 117.0573 0.17
  120.0808 C8H10N+ 1 120.0808 0.2
  121.0887 C8H11N+ 1 121.0886 0.82
  122.0964 C8H12N+ 1 122.0964 0.03
  123.0805 C8H11O+ 1 123.0804 0.15
  130.0652 C9H8N+ 1 130.0651 0.8
  131.0729 C9H9N+ 1 131.073 -0.46
  132.0808 C9H10N+ 1 132.0808 -0.04
  133.076 C8H9N2+ 1 133.076 0.11
  136.1119 C9H14N+ 1 136.1121 -1.07
  147.0916 C9H11N2+ 1 147.0917 -0.37
  148.0993 C9H12N2+ 1 148.0995 -1.69
  163.123 C10H15N2+ 1 163.123 0.15
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  77.0386 929666.1 37
  79.0542 2326272.7 94
  91.0542 90227.6 3
  95.049 124345.1 5
  95.0856 99169.1 4
  103.0542 1875445.6 75
  105.0699 15107972.6 611
  106.0651 1172848.2 47
  107.073 24700563.7 999
  115.0542 179669.6 7
  117.0573 12369040.4 500
  120.0808 1016132.3 41
  121.0887 346143.3 13
  122.0964 8040597.6 325
  123.0805 63277.4 2
  130.0652 214096.3 8
  131.0729 367383.5 14
  132.0808 4551981.5 184
  133.076 710549.3 28
  136.1119 31229.9 1
  147.0916 132034.7 5
  148.0993 39695.6 1
  163.123 745406.9 30
//