MassBank Record: UA007201



 o-Toluidine; LC-ESI-QFT; MS2; CE: 61.67%; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA007201
RECORD_TITLE: o-Toluidine; LC-ESI-QFT; MS2; CE: 61.67%; R=35000; [M+H]+
DATE: 2017.08.17
AUTHORS: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W (2017) Environ. Sci. Technol. 51:1830-1839, DOI:10.1021/acs.est.6b05468. Mutagenicity in surface waters - synergistic effects of carboline alkaloids and aromatic amines
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 72

CH$NAME: o-Toluidine CH$NAME: 2-Methylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H9N CH$EXACT_MASS: 107.0735 CH$SMILES: Cc1ccccc1N CH$IUPAC: InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 CH$LINK: CAS 95-53-4 CH$LINK: CHEBI 66892 CH$LINK: KEGG C14403 CH$LINK: PUBCHEM CID:7242 CH$LINK: INCHIKEY RNVCVTLRINQCPJ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 13854136
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 61.67 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 7.952 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 108.0806 MS$FOCUSED_ION: PRECURSOR_M/Z 108.0808 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.5.0
PK$SPLASH: splash10-zy00000000-768deca9626995e22b46 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0387 C5H5+ 1 65.0386 1.38 91.0543 C7H7+ 1 91.0542 0.39 93.0573 C6H7N+ 1 93.0573 0.3 108.0808 C7H10N+ 1 108.0808 0.57 119.0605 C7H7N2+ 1 119.0604 1.05 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 65.0387 22251376 83 91.0543 168700976 630 93.0573 84558904 315 108.0808 267510640 999 119.0605 5117779 19 //