ACCESSION: MSBNK-CASMI_2016-SM801001
RECORD_TITLE: 2-Aminobiphenyl; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8010
CH$NAME: 2-Aminobiphenyl
CH$NAME: 2-phenylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H11N
CH$EXACT_MASS: 169.08915
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.437 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 170.0962
MS$FOCUSED_ION: PRECURSOR_M/Z 170.0964
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00di-0900000000-1794cd5ca2b5c929aac5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.28
92.0494 C6H6N+ 1 92.0495 -0.66
93.0572 C6H7N+ 1 93.0573 -0.91
103.0542 C8H7+ 1 103.0542 -0.25
110.06 C6H8NO+ 1 110.06 -0.25
115.0541 C9H7+ 1 115.0542 -1.19
128.062 C10H8+ 1 128.0621 -0.43
129.0699 C10H9+ 1 129.0699 -0.19
143.0855 C11H11+ 1 143.0855 -0.26
152.062 C12H8+ 1 152.0621 -0.4
153.0698 C12H9+ 1 153.0699 -0.57
154.0649 C11H8N+ 1 154.0651 -1.71
154.0777 C12H10+ 1 154.0777 0.15
155.0729 C11H9N+ 1 155.073 -0.59
168.0809 C12H10N+ 1 168.0808 0.63
169.0654 C12H9O+ 1 169.0648 3.84
169.0885 C12H11N+ 1 169.0886 -0.34
170.0963 C12H12N+ 1 170.0964 -0.68
181.0758 C12H9N2+ 1 181.076 -1.51
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
65.0386 266264.4 1
92.0494 1589439.4 7
93.0572 1397696.5 6
103.0542 231978.3 1
110.06 845954.6 3
115.0541 264421.1 1
128.062 2117535.8 9
129.0699 580633 2
143.0855 4070595.2 18
152.062 4076881.2 18
153.0698 16045874 74
154.0649 342999.7 1
154.0777 260425 1
155.0729 1654458.4 7
168.0809 577549.1 2
169.0654 262983.4 1
169.0885 3153371 14
170.0963 214456896 999
181.0758 374698.9 1
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