MassBank Record: SM811302



 4-Aminoazobenzene; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 //