ACCESSION: MSBNK-UFZ-WANA2631213166PH
RECORD_TITLE: 2-Aminobiphenyl; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-0fk9-0900000000-92e5a417f3026bb64a33
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0383 C5H5+ 1 65.0386 -4.79
77.0383 C6H5+ 1 77.0386 -3.88
91.054 C7H7+ 1 91.0542 -2.5
92.0493 C6H6N+ 1 92.0495 -2.2
93.0571 C6H7N+ 1 93.0573 -2.51
103.054 C8H7+ 1 103.0542 -2
104.0493 C7H6N+ 1 104.0495 -2.03
115.054 C9H7+ 1 115.0542 -1.66
117.0695 C9H9+ 1 117.0699 -3.39
128.0618 C10H8+ 1 128.0621 -2.23
129.0696 C10H9+ 1 129.0699 -2.21
130.0649 C9H8N+ 1 130.0651 -1.82
141.0696 C11H9+ 1 141.0699 -1.94
142.0648 C10H8N+ 1 142.0651 -2.02
142.0772 C11H10+ 1 142.0777 -3.65
143.0852 C11H11+ 1 143.0855 -2.14
151.054 C12H7+ 1 151.0542 -1.26
152.0618 C12H8+ 1 152.0621 -1.56
153.0696 C12H9+ 1 153.0699 -2.05
154.0648 C11H8N+ 1 154.0651 -2.23
154.0772 C12H10+ 1 154.0777 -3.44
155.0725 C11H9N+ 1 155.073 -2.91
168.0806 C12H10N+ 1 168.0808 -1.32
169.0884 C12H11N+ 1 169.0886 -1.4
170.0961 C12H12N+ 1 170.0964 -2.2
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
65.0383 104788.2 9
77.0383 13846.5 1
91.054 32852.2 2
92.0493 817735.8 72
93.0571 723996.1 63
103.054 62832 5
104.0493 55110 4
115.054 93251.9 8
117.0695 15294.8 1
128.0618 742251.9 65
129.0696 181246 16
130.0649 40678.9 3
141.0696 72078.2 6
142.0648 26176.9 2
142.0772 19044.4 1
143.0852 1015793.2 89
151.054 101584.9 8
152.0618 2359117.2 208
153.0696 6468270.5 571
154.0648 103360.6 9
154.0772 136072.9 12
155.0725 433154.4 38
168.0806 189899.2 16
169.0884 1368486 120
170.0961 11315412 999
//
