ACCESSION: MSBNK-UFZ-WANA2631237762PH
RECORD_TITLE: 2-Aminobiphenyl; 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$NAME: 2-Aminobiphenyl
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-0uk9-0900000000-4ea043e0bd426344fb41
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0383 C5H5+ 1 65.0386 -4.9
77.0383 C6H5+ 1 77.0386 -3.38
91.054 C7H7+ 1 91.0542 -2.5
92.0493 C6H6N+ 1 92.0495 -1.7
93.0571 C6H7N+ 1 93.0573 -2.02
103.054 C8H7+ 1 103.0542 -1.78
104.0492 C7H6N+ 1 104.0495 -2.91
115.0539 C9H7+ 1 115.0542 -2.66
117.0696 C9H9+ 1 117.0699 -2.02
128.0618 C10H8+ 1 128.0621 -1.64
129.0697 C10H9+ 1 129.0699 -1.74
130.065 C9H8N+ 1 130.0651 -0.77
141.0697 C11H9+ 1 141.0699 -1.4
142.0651 C10H8N+ 1 142.0651 -0.09
142.0771 C11H10+ 1 142.0777 -4.19
143.0727 C10H9N+ 1 143.073 -1.91
143.0853 C11H11+ 1 143.0855 -1.82
151.0541 C12H7+ 1 151.0542 -1.05
152.0618 C12H8+ 1 152.0621 -1.36
153.0696 C12H9+ 1 153.0699 -1.85
154.0648 C11H8N+ 1 154.0651 -2.43
154.0773 C12H10+ 1 154.0777 -2.45
155.0726 C11H9N+ 1 155.073 -2.52
167.0724 C12H9N+ 1 167.073 -3.44
168.0805 C12H10N+ 1 168.0808 -1.41
169.0883 C12H11N+ 1 169.0886 -1.49
170.0961 C12H12N+ 1 170.0964 -1.75
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
65.0383 330946.2 39
77.0383 53907.2 6
91.054 43590.9 5
92.0493 1272236.6 152
93.0571 1466938.1 176
103.054 133869.6 16
104.0492 94959 11
115.0539 176910.9 21
117.0696 34171 4
128.0618 1239808 148
129.0697 178655.4 21
130.065 52878.7 6
141.0697 102629.3 12
142.0651 47568.8 5
142.0771 43161.8 5
143.0727 105165.3 12
143.0853 961492.2 115
151.0541 314195.5 37
152.0618 6146368.5 738
153.0696 8313045.5 999
154.0648 255190.6 30
154.0773 195736.5 23
155.0726 521642.7 62
167.0724 34798.7 4
168.0805 358416.7 43
169.0883 2247715.2 270
170.0961 7695533 924
//
