ACCESSION: MSBNK-UFZ-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$LINK: CHEMSPIDER 13854136
CH$LINK: COMPTOX DTXSID1026164

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 61.67 % (nominal)
AC$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$SPLASH: splash10-0a4l-9800000000-768deca9626995e22b46
PK$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
//