ACCESSION: MSBNK-Eawag-EA033112
RECORD_TITLE: N'-(2,4-Dimethylphenyl)-N-methylformamidine; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0ab9-0900000000-9392e41c0fc0b122f705
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 1 77.0386 0.04
79.0542 C6H7+ 1 79.0542 -0.59
95.0853 C7H11+ 1 95.0855 -2.38
103.0542 C8H7+ 1 103.0542 -0.06
105.0699 C8H9+ 1 105.0699 0.03
106.065 C7H8N+ 1 106.0651 -1.09
107.073 C7H9N+ 1 107.073 0.27
115.0542 C9H7+ 1 115.0542 0.12
117.0573 C8H7N+ 1 117.0573 0.08
120.0808 C8H10N+ 1 120.0808 0.29
121.0885 C8H11N+ 1 121.0886 -0.42
122.0964 C8H12N+ 1 122.0964 0.12
123.0805 C8H11O+ 1 123.0804 0.39
130.0655 C9H8N+ 1 130.0651 3.19
131.0729 C9H9N+ 1 131.073 -0.23
132.0808 C9H10N+ 1 132.0808 -0.12
133.076 C8H9N2+ 1 133.076 -0.19
136.1125 C9H14N+ 1 136.1121 3.48
148.0996 C9H12N2+ 1 148.0995 0.68
163.123 C10H15N2+ 1 163.123 0.22
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
77.0386 189320.5 9
79.0542 577799.3 28
95.0853 65962.4 3
103.0542 481039.5 23
105.0699 10560889.5 512
106.065 361421.9 17
107.073 18200091.1 883
115.0542 199581.3 9
117.0573 10355147.6 502
120.0808 1354983.8 65
121.0885 248783.6 12
122.0964 20569472 999
123.0805 136942.2 6
130.0655 94125.4 4
131.0729 363095.8 17
132.0808 11327417.1 550
133.076 882451.6 42
136.1125 59744.5 2
148.0996 66636.2 3
163.123 6517717.7 316
//
