ACCESSION: MSBNK-UFZ-WANA263113D9F1PH
RECORD_TITLE: 2-Aminobiphenyl; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
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$NAME: 2-Aminobiphenyl
CH$NAME: 2-phenylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₁N
CH$EXACT_MASS: 169.089149352
CH$SMILES: NC1=C(C=CC=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2
CH$LINK: CAS 90-41-5
CH$LINK: PUBCHEM CID:7015
CH$LINK: INCHIKEY TWBPWBPGNQWFSJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6748
CH$LINK: COMPTOX DTXSID3030189

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185
AC$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 8.137 min

MS$FOCUSED_ION: BASE_PEAK 170.0965
MS$FOCUSED_ION: PRECURSOR_M/Z 170.0964
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 38207316
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$SPLASH: splash10-00di-0900000000-22883479962637d3326a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0493 C6H6N+ 1 92.0495 -2.02
  93.0572 C6H7N+ 1 93.0573 -1.59
  128.0618 C10H8+ 1 128.0621 -2.01
  129.0695 C10H9+ 1 129.0699 -3.06
  143.0852 C11H11+ 1 143.0855 -2.27
  152.0617 C12H8+ 1 152.0621 -2.07
  153.0695 C12H9+ 1 153.0699 -2.17
  154.077 C12H10+ 1 154.0777 -4.84
  155.0727 C11H9N+ 1 155.073 -1.55
  168.0806 C12H10N+ 1 168.0808 -1.31
  169.0883 C12H11N+ 1 169.0886 -1.84
  170.096 C12H12N+ 1 170.0964 -2.36
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  92.0493 162247.1 6
  93.0572 84691.7 3
  128.0618 89554.9 3
  129.0695 47498.4 1
  143.0852 467883.3 18
  152.0617 95973.5 3
  153.0695 1701756.2 66
  154.077 39442.9 1
  155.0727 110237.2 4
  168.0806 52418.2 2
  169.0883 265377.9 10
  170.096 25678474 999
//