ACCESSION: MSBNK-Eawag-EA033106
RECORD_TITLE: N'-(2,4-Dimethylphenyl)-N-methylformamidine; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0ab9-0900000000-f3fb82539de791df28b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0388 C6H5+ 1 77.0386 2.51
79.0543 C6H7+ 1 79.0542 0.67
103.0542 C8H7+ 1 103.0542 -0.36
105.0699 C8H9+ 1 105.0699 0.13
106.0652 C7H8N+ 1 106.0651 0.23
107.0729 C7H9N+ 1 107.073 -0.1
115.0542 C9H7+ 1 115.0542 -0.32
117.0573 C8H7N+ 1 117.0573 0.25
120.0808 C8H10N+ 1 120.0808 0.37
121.0885 C8H11N+ 1 121.0886 -0.5
122.0964 C8H12N+ 1 122.0964 -0.05
123.0802 C8H11O+ 1 123.0804 -1.8
130.0651 C9H8N+ 1 130.0651 -0.2
131.073 C9H9N+ 1 131.073 0.3
132.0808 C9H10N+ 1 132.0808 -0.04
133.0761 C8H9N2+ 1 133.076 0.57
163.123 C10H15N2+ 1 163.123 0.15
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
77.0388 169006.1 8
79.0543 690009.4 35
103.0542 612327.5 31
105.0699 10615511.6 541
106.0652 422155.6 21
107.0729 17424904 888
115.0542 221426.9 11
117.0573 9982834.8 508
120.0808 1316149.4 67
121.0885 252897.9 12
122.0964 19602240.5 999
123.0802 111640.6 5
130.0651 89135.8 4
131.073 231398.5 11
132.0808 11072220.9 564
133.0761 823687.5 41
163.123 5828065.4 297
//
