ACCESSION: MSBNK-CASMI_2016-SM811302
RECORD_TITLE: 4-Aminoazobenzene; 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 8113
CH$NAME: 4-Aminoazobenzene
CH$NAME: 4-phenyldiazenylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H11N3
CH$EXACT_MASS: 197.09530
CH$SMILES: C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N
CH$IUPAC: InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2
CH$LINK: CAS
60-09-3
CH$LINK: CHEBI
233869
CH$LINK: PUBCHEM
CID:6051
CH$LINK: INCHIKEY
QPQKUYVSJWQSDY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10447135
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 10.583 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 198.1022
MS$FOCUSED_ION: PRECURSOR_M/Z 198.1026
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$SPLASH: splash10-0002-6900000000-30fbe963db06e159ffd4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0153 C4H2+ 1 50.0151 4.24
51.0231 C4H3+ 1 51.0229 3.97
53.0388 C4H5+ 1 53.0386 3.62
55.018 C3H3O+ 1 55.0178 3
65.0386 C5H5+ 1 65.0386 0.86
77.0386 C6H5+ 1 77.0386 -0.08
79.0542 C6H7+ 1 79.0542 0.05
81.0335 C5H5O+ 1 81.0335 -0.28
81.0699 C6H9+ 1 81.0699 -0.1
91.0541 C7H7+ 1 91.0542 -1.01
92.0494 C6H6N+ 1 92.0495 -0.82
93.0573 C6H7N+ 1 93.0573 -0.25
94.0413 C6H6O+ 1 94.0413 -0.37
95.0491 C6H7O+ 1 95.0491 -0.45
105.0447 C6H5N2+ 1 105.0447 -0.41
106.0416 C7H6O+ 1 106.0413 2.79
106.0524 C6H6N2+ 1 106.0525 -1.56
107.0491 C7H7O+ 1 107.0491 -0.51
109.0648 C7H9O+ 1 109.0648 -0.35
110.0601 C6H8NO+ 1 110.06 0.38
128.062 C10H8+ 1 128.0621 -0.43
152.062 C12H8+ 1 152.0621 -0.4
153.0699 C12H9+ 1 153.0699 -0.17
169.0886 C12H11N+ 1 169.0886 0.29
170.0961 C12H12N+ 1 170.0964 -2.2
181.0756 C12H9N2+ 1 181.076 -2.52
196.0868 C12H10N3+ 1 196.0869 -0.4
198.1025 C12H12N3+ 1 198.1026 -0.35
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
50.0153 2441753 9
51.0231 2451050.2 9
53.0388 7606290 29
55.018 922185.8 3
65.0386 728252.1 2
77.0386 53556460 205
79.0542 818029.8 3
81.0335 7734784.5 29
81.0699 1187767.6 4
91.0541 391548.9 1
92.0494 2605363.5 9
93.0573 5392028.5 20
94.0413 9440026 36
95.0491 138063392 528
105.0447 58317344 223
106.0416 340976.5 1
106.0524 862501.9 3
107.0491 297316.7 1
109.0648 2221980.8 8
110.0601 330932.8 1
128.062 438206.5 1
152.062 905624.2 3
153.0699 1185931.9 4
169.0886 633329.8 2
170.0961 441352.1 1
181.0756 389702.2 1
196.0868 283969.5 1
198.1025 260740448 999
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