ACCESSION: MSBNK-Athens_Univ-AU242806
RECORD_TITLE: Aniline Yellow; LC-ESI-QTOF; MS2; CE: Ramp 17.9-26.9 eV; R=35000; [M+H]+
DATE: 2019.04.08
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: 197.09529735
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 Ramp 17.9-26.9 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$CHROMATOGRAPHY: RETENTION_TIME 9.270 min
AC$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 198.1019
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$SPLASH: splash10-0002-8900000000-840162e7afa050444490
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0147 C4H2+ 1 50.0151 -7.77
51.0225 C4H3+ 1 51.0229 -8.56
53.0381 C4H5+ 1 53.0386 -8.89
54.0413 C3[13]CH5+ 1 54.0425 -21.09
55.0175 CHN3+ 1 55.0165 17.64
65.0381 C5H5+ 1 65.0386 -7.91
68.0486 C4H6N+ 1 68.0495 -13.04
77.0381 C6H5+ 1 77.0386 -6.03
78.0412 C5[13]CH5+ 1 78.0425 -15.85
81.0331 C3H3N3+ 1 81.0321 11.67
92.0497 C6H6N+ 1 92.0495 2.56
93.0576 C6H7N+ 1 93.0573 3.44
95.0497 C4H5N3+ 1 95.0478 20.17
96.0532 C3[13]CH5N3+ 1 96.0517 15.66
105.0461 C6H5N2+ 1 105.0447 13.47
106.0497 C5[13]CH5N2+ 1 106.0486 10.4
120.056 C6H6N3+ 1 120.0556 2.85
128.0624 C10H8+ 1 128.0621 2.89
152.0607 C12H8+ 1 152.0621 -9
153.0673 C12H9+ 1 153.0699 -16.7
169.0877 C12H11N+ 1 169.0886 -5.44
170.0937 C12H12N+ 1 170.0964 -16.01
181.0722 C12H9N2+ 1 181.076 -21.32
182.0809 C12H10N2+ 1 182.0838 -16.17
196.0855 C12H10N3+ 1 196.0869 -7.38
198.102 C12H12N3+ 1 198.1026 -3.08
199.104 C11[13]CH12N3+ 1 199.1065 -12.42
200.1071 C10[13]C2H12N3+ 1 200.1098 -13.44
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
50.0147 2220 14
51.0225 8324 55
53.0381 52060 348
54.0413 1720 11
55.0175 2032 13
65.0381 5680 37
68.0486 2704 18
77.0381 32652 218
78.0412 2044 13
81.0331 6288 42
92.0497 6512 43
93.0576 7604 50
95.0497 149448 999
96.0532 8332 55
105.0461 118520 792
106.0497 6324 42
120.056 804 5
128.0624 1256 8
152.0607 4136 27
153.0673 2464 16
169.0877 2636 17
170.0937 1432 9
181.0722 2824 18
182.0809 888 5
196.0855 896 5
198.102 139524 932
199.104 20772 138
200.1071 1344 8
//
