ACCESSION: MSBNK-UFZ-WANA0649237762PH
RECORD_TITLE: o-Toluidine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: o-Toluidine
CH$NAME: 2-methylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₉N
CH$EXACT_MASS: 107.073499288
CH$SMILES: CC1=C(N)C=CC=C1
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-120
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.765 min

MS$FOCUSED_ION: BASE_PEAK 108.0808
MS$FOCUSED_ION: PRECURSOR_M/Z 108.0808
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 37714812
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 3.11.2

PK$SPLASH: splash10-052f-9500000000-d5613afc0a6985dadfe8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.054 C7H7+ 1 91.0542 -2.08
  93.0571 C6H7N+ 1 93.0573 -2.51
  106.065 C7H8N+ 1 106.0651 -1.42
  107.0725 C7H9N+ 1 107.073 -4.62
  108.0805 C7H10N+ 1 108.0808 -2.18
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  91.054 10634051 999
  93.0571 3654932.8 343
  106.065 95665.6 8
  107.0725 18393.5 1
  108.0805 8860821 832
//