MassBank Record: MSBNK-Athens_Univ-AU242804
ACCESSION: MSBNK-Athens_Univ-AU242804
RECORD_TITLE: Aniline Yellow; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.04.05
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2428
CH$NAME: Aniline Yellow
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H11N3
CH$EXACT_MASS: 197.0952974
CH$SMILES: NC1=CC=C(C=C1)\N=N\C1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+
CH$LINK: CAS
60-09-3
CH$LINK: CHEBI
233869
CH$LINK: INCHIKEY
QPQKUYVSJWQSDY-CCEZHUSRSA-N
CH$LINK: CHEMSPIDER
5828
CH$LINK: COMPTOX
DTXSID6024460
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.250 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 198.102
MS$FOCUSED_ION: PRECURSOR_M/Z 198.1026
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0uxr-0900000000-5c64c3121d8e20fcebb9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
126.0473 C10H6+ 1 126.0464 7.28
128.0493 C9H6N+ 1 128.0495 -1.37
128.0604 C10H8+ 1 128.0621 -12.85
141.0666 C11H9+ 1 141.0699 -23.13
150.0464 C12H6+ 1 150.0464 -0.24
152.061 C12H8+ 1 152.0621 -6.63
154.064 C11H8N+ 1 154.0651 -7.11
155.0593 C10H7N2+ 1 155.0604 -7.12
157.0616 C9H7N3+ 1 157.0634 -11.55
167.0716 C12H9N+ 1 167.073 -7.93
168.0789 C12H10N+ 1 168.0808 -11.36
169.065 C10H7N3+ 1 169.0634 8.95
169.0889 C12H11N+ 1 169.0886 1.8
179.0579 C12H7N2+ 1 179.0604 -13.66
181.0747 C12H9N2+ 1 181.076 -7.4
182.0763 C11[13]CH9N2+ 1 182.0799 -19.69
196.0844 C12H10N3+ 1 196.0869 -12.67
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
126.0473 320 76
128.0493 376 90
128.0604 608 146
141.0666 396 95
150.0464 300 72
152.061 4160 999
154.064 708 170
155.0593 532 127
157.0616 536 128
167.0716 668 160
168.0789 1300 312
169.065 692 166
169.0889 732 175
179.0579 548 131
181.0747 1316 316
182.0763 312 74
196.0844 688 165
//