ACCESSION: MSBNK-Eawag-EA033107
RECORD_TITLE: N'-(2,4-Dimethylphenyl)-N-methylformamidine; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-0a4i-0900000000-5b71aa292e037b590a47
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0387 C6H5+ 1 77.0386 1.08
79.0542 C6H7+ 1 79.0542 0.3
91.0542 C7H7+ 1 91.0542 -0.51
95.0488 C6H7O+ 1 95.0491 -3.49
103.0542 C8H7+ 1 103.0542 -0.06
105.0699 C8H9+ 1 105.0699 -0.06
106.0651 C7H8N+ 1 106.0651 -0.15
107.0729 C7H9N+ 1 107.073 -0.1
115.0538 C9H7+ 1 115.0542 -3.45
117.0573 C8H7N+ 1 117.0573 0.25
120.0809 C8H10N+ 1 120.0808 0.78
121.089 C8H11N+ 1 121.0886 3.3
122.0965 C8H12N+ 1 122.0964 0.36
130.065 C9H8N+ 1 130.0651 -0.66
131.073 C9H9N+ 1 131.073 0.15
132.0808 C9H10N+ 1 132.0808 0.49
133.076 C8H9N2+ 1 133.076 -0.19
147.0912 C9H11N2+ 1 147.0917 -3.09
163.1234 C10H15N2+ 1 163.123 2.54
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
77.0387 876751.5 36
79.0542 2568076.4 107
91.0542 100829.1 4
95.0488 77476.7 3
103.0542 1899633.7 79
105.0699 14723293.1 614
106.0651 1483271.9 61
107.0729 23949319.7 999
115.0538 155679.7 6
117.0573 11437417.4 477
120.0809 987111.7 41
121.089 277000.9 11
122.0965 7753734.5 323
130.065 174419.6 7
131.073 400673.6 16
132.0808 4427115.3 184
133.076 674724.5 28
147.0912 91168.7 3
163.1234 883952.8 36
//
