ACCESSION: MSBNK-UFZ-WANA263125AF82PH
RECORD_TITLE: 2-Aminobiphenyl; LC-ESI-ITFT; MS2; CE: 90%; 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$NAME: 2-Aminobiphenyl
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 8.183 min

MS$FOCUSED_ION: BASE_PEAK 170.0966
MS$FOCUSED_ION: PRECURSOR_M/Z 170.0964
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 39864412
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$SPLASH: splash10-0udi-1900000000-6b00bd241a02ff3a0553
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0384 C6H5+ 1 77.0386 -2.59
  91.054 C7H7+ 1 91.0542 -2.5
  92.0493 C6H6N+ 1 92.0495 -2.12
  93.0571 C6H7N+ 1 93.0573 -2.35
  103.054 C8H7+ 1 103.0542 -2.59
  104.0492 C7H6N+ 1 104.0495 -2.69
  115.0539 C9H7+ 1 115.0542 -2.52
  117.0696 C9H9+ 1 117.0699 -2.48
  128.0618 C10H8+ 1 128.0621 -1.87
  129.0695 C10H9+ 1 129.0699 -2.8
  130.0647 C9H8N+ 1 130.0651 -2.99
  141.0696 C11H9+ 1 141.0699 -2.05
  142.0651 C10H8N+ 1 142.0651 -0.52
  142.0774 C11H10+ 1 142.0777 -2.04
  143.0726 C10H9N+ 1 143.073 -2.55
  143.0852 C11H11+ 1 143.0855 -2.35
  151.0541 C12H7+ 1 151.0542 -0.75
  152.0618 C12H8+ 1 152.0621 -1.66
  153.0695 C12H9+ 1 153.0699 -2.25
  154.0648 C11H8N+ 1 154.0651 -2.23
  154.0772 C12H10+ 1 154.0777 -3.14
  155.0725 C11H9N+ 1 155.073 -3.01
  167.0727 C12H9N+ 1 167.073 -1.61
  168.0805 C12H10N+ 1 168.0808 -1.69
  169.0883 C12H11N+ 1 169.0886 -2.03
  170.0961 C12H12N+ 1 170.0964 -2.02
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  77.0384 74235.9 8
  91.054 86795.7 9
  92.0493 1242957.2 138
  93.0571 1871511.2 209
  103.054 140755.1 15
  104.0492 82769.9 9
  115.0539 217456.1 24
  117.0696 39926.3 4
  128.0618 1364652.9 152
  129.0695 151237.3 16
  130.0647 71331.2 7
  141.0696 128138.5 14
  142.0651 34194 3
  142.0774 58622.9 6
  143.0726 157128.2 17
  143.0852 578933.6 64
  151.0541 553170.8 61
  152.0618 8937991 999
  153.0695 5908683.5 660
  154.0648 298038.5 33
  154.0772 230314.3 25
  155.0725 373741.8 41
  167.0727 62824.7 7
  168.0805 455433.7 50
  169.0883 2173969 242
  170.0961 3132678.2 350
//