ACCESSION: MSBNK-UFZ-WANA2631155BE0PH
RECORD_TITLE: 2-Aminobiphenyl; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00di-0900000000-0af3aa0841211bb0f3b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0492 C6H6N+ 1 92.0495 -2.52
  93.0571 C6H7N+ 1 93.0573 -2.25
  104.049 C7H6N+ 1 104.0495 -4.58
  115.0539 C9H7+ 1 115.0542 -2.41
  128.0617 C10H8+ 1 128.0621 -2.49
  129.0695 C10H9+ 1 129.0699 -3.29
  141.0698 C11H9+ 1 141.0699 -0.89
  143.0852 C11H11+ 1 143.0855 -2.27
  152.0617 C12H8+ 1 152.0621 -2.17
  153.0696 C12H9+ 1 153.0699 -2.07
  154.0648 C11H8N+ 1 154.0651 -2.14
  154.0775 C12H10+ 1 154.0777 -1.37
  155.0726 C11H9N+ 1 155.073 -2.43
  168.0806 C12H10N+ 1 168.0808 -0.95
  169.0884 C12H11N+ 1 169.0886 -1.48
  170.096 C12H12N+ 1 170.0964 -2.27
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  92.0492 507396.2 23
  93.0571 317958.4 14
  104.049 23385.6 1
  115.0539 53589.1 2
  128.0617 361700.6 16
  129.0695 160430 7
  141.0698 43094.1 2
  143.0852 990486.7 46
  152.0617 786415.4 36
  153.0696 5035384.5 234
  154.0648 74846.9 3
  154.0775 63400.5 2
  155.0726 361462.1 16
  168.0806 123147.3 5
  169.0884 907439.6 42
  170.096 21481468 999
//