ACCESSION: MSBNK-Athens_Univ-AU565303
RECORD_TITLE: Sudan III; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5653
CH$NAME: Sudan III
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H16N4O
CH$EXACT_MASS: 352.1324111
CH$SMILES: c1ccc(cc1)/N=N\c2ccc(cc2)/N=N/c3c4ccccc4ccc3O
CH$IUPAC: InChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,27H/b24-23-,26-25+
CH$LINK: CAS
85-86-9
CH$LINK: INCHIKEY
FHNINJWBTRXEBC-HXEHWPEMSA-N
CH$LINK: CHEMSPIDER
16736189
CH$LINK: COMPTOX
DTXSID3041742
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 15.461 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$FOCUSED_ION: BASE_PEAK 338.3446
MS$FOCUSED_ION: PRECURSOR_M/Z 353.1397
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0002-0901000000-2c29b77e1fbf3dd4e3bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0547 C9H7+ 1 115.0542 4.14
120.0557 C6H6N3+ 2 120.0556 0.78
121.1007 C9H13+ 1 121.1012 -4.22
123.1177 C9H15+ 1 123.1168 6.82
125.0963 C8H13O+ 2 125.0961 1.67
128.05 C9H6N+ 1 128.0495 3.92
128.1078 C7H14NO+ 2 128.107 6.34
129.0536 C8[13]CH6N+ 1 129.0534 1.94
130.0424 C9H6O+ 2 130.0413 8.41
135.1171 C10H15+ 1 135.1168 1.82
137.1329 C10H17+ 1 137.1325 2.78
139.1127 C9H15O+ 2 139.1117 6.7
141.0701 C11H9+ 1 141.0699 1.32
142.1239 C8H16NO+ 2 142.1226 8.94
143.0498 C10H7O+ 2 143.0491 4.86
143.0845 C11H11+ 1 143.0855 -7.2
144.0525 C8H6N3+ 1 144.0556 -21.61
146.0605 C9H8NO+ 2 146.06 3.11
149.1336 C11H17+ 1 149.1325 7.67
153.058 C11H7N+ 1 153.0573 4.46
153.128 C10H17O+ 2 153.1274 3.91
156.0451 C10H6NO+ 2 156.0444 4.37
157.0487 C9[13]CH6NO+ 1 157.0483 2.6
167.0736 C12H9N+ 1 167.073 4.06
167.1445 C9H17N3+ 1 167.1417 16.54
168.0816 C12H10N+ 1 168.0808 5
169.0793 C11H9N2+ 1 169.076 19.26
171.0559 C10H7N2O+ 1 171.0553 3.83
174.0553 C8H6N4O+ 1 174.0536 9.83
179.0615 C12H7N2+ 1 179.0604 6.48
180.0676 C12H8N2+ 1 180.0682 -3.43
181.0764 C12H9N2+ 1 181.076 1.83
182.087 C12H10N2+ 1 182.0838 17.27
183.0949 C12H11N2+ 1 183.0917 17.47
196.0878 C14H12O+ 2 196.0883 -2.37
197.0955 C14H13O+ 2 197.0961 -2.97
198.1021 C12H12N3+ 2 198.1026 -2.25
199.106 C11[13]CH12N3+ 1 199.1065 -2.55
204.0818 C15H10N+ 1 204.0808 4.82
219.0908 C15H11N2+ 1 219.0917 -3.88
220.1012 C15H12N2+ 1 220.0995 7.83
231.0932 C16H11N2+ 1 231.0917 6.56
232.0907 C17H12O+ 2 232.0883 10.38
233.0712 C15H9N2O+ 1 233.0709 1.23
233.0896 C15H11N3+ 1 233.0947 -22.28
247.0901 C16H11N2O+ 1 247.0866 14.03
248.096 C16H12N2O+ 1 248.0944 6.42
249.0994 C16H13N2O+ 1 249.1022 -11.24
261.0912 C16H11N3O+ 1 261.0897 6.02
262.1002 C16H12N3O+ 1 262.0975 10.42
317.0558 C21H7N3O+ 1 317.0584 -8.09
336.1377 C22H16N4+ 1 336.1369 2.29
353.1427 C22H17N4O+ 1 353.1397 8.59
354.1449 C21[13]CH17N4O+ 1 354.1436 3.65
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
115.0547 1072 38
120.0557 2976 106
121.1007 1512 54
123.1177 1048 37
125.0963 1224 43
128.05 7124 254
128.1078 1308 46
129.0536 644 23
130.0424 428 15
135.1171 2856 102
137.1329 348 12
139.1127 1152 41
141.0701 3868 138
142.1239 948 33
143.0498 4980 177
143.0845 300 10
144.0525 696 24
146.0605 696 24
149.1336 2152 76
153.058 368 13
153.128 564 20
156.0451 21584 771
157.0487 2908 103
167.0736 2456 87
167.1445 640 22
168.0816 2984 106
169.0793 864 30
171.0559 2884 103
174.0553 1832 65
179.0615 340 12
180.0676 504 18
181.0764 304 10
182.087 540 19
183.0949 420 15
196.0878 26376 942
197.0955 27952 999
198.1021 9024 322
199.106 1092 39
204.0818 312 11
219.0908 496 17
220.1012 816 29
231.0932 300 10
232.0907 976 34
233.0712 324 11
233.0896 304 10
247.0901 1908 68
248.096 1540 55
249.0994 1020 36
261.0912 644 23
262.1002 336 12
317.0558 396 14
336.1377 588 21
353.1427 14888 532
354.1449 3748 133
//
