ACCESSION: MSBNK-Athens_Univ-AU565304
RECORD_TITLE: Sudan III; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 15.490 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$FOCUSED_ION: BASE_PEAK 338.3451
MS$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: splash10-0002-0900000000-033c08d199dea5077d5f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0555 C9H7+ 1 115.0542 11.44
120.0567 C8H8O+ 2 120.057 -2.22
125.097 C8H13O+ 2 125.0961 7.56
128.0502 C9H6N+ 1 128.0495 5.71
129.0547 C8[13]CH6N+ 1 129.0534 9.9
130.0637 C9H8N+ 1 130.0651 -10.72
132.0669 C8H8N2+ 1 132.0682 -9.83
135.1186 C10H15+ 1 135.1168 12.78
141.071 C11H9+ 1 141.0699 7.88
142.0744 C10[13]CH9+ 1 142.0738 4.29
143.0501 C10H7O+ 2 143.0491 6.57
144.0531 C9[13]CH7O+ 1 144.053 0.26
146.0608 C9H8NO+ 2 146.06 4.89
153.0579 C11H7N+ 1 153.0573 3.6
156.0455 C10H6NO+ 2 156.0444 6.8
157.0497 C9[13]CH6NO+ 1 157.0483 9.06
158.0605 C10H8NO+ 2 158.06 2.61
160.0637 C9H8N2O+ 1 160.0631 3.4
166.0674 C12H8N+ 1 166.0651 13.49
167.074 C12H9N+ 1 167.073 6.04
168.0818 C12H10N+ 1 168.0808 6.16
169.0767 C11H9N2+ 1 169.076 4.08
170.083 C11H10N2+ 1 170.0838 -5.12
171.0565 C10H7N2O+ 1 171.0553 7.22
174.0561 C8H6N4O+ 1 174.0536 14.47
179.0619 C12H7N2+ 1 179.0604 8.51
181.0758 C12H9N2+ 1 181.076 -1.4
182.0637 C12H8NO+ 1 182.06 19.97
182.0849 C12H10N2+ 1 182.0838 5.68
183.092 C12H11N2+ 1 183.0917 1.66
196.0886 C14H12O+ 2 196.0883 1.51
197.0957 C14H13O+ 2 197.0961 -1.99
198.1005 C13[13]CH13O+ 1 198.1 2.66
199.1057 C12H13N3+ 1 199.1104 -23.84
204.0819 C15H10N+ 1 204.0808 5.55
205.0785 C14H9N2+ 1 205.076 11.96
214.0761 C17H10+ 1 214.0777 -7.29
219.0939 C15H11N2+ 1 219.0917 9.94
220.0943 C15H12N2+ 1 220.0995 -23.67
231.0968 C16H11N2+ 1 231.0917 22.16
232.0894 C17H12O+ 2 232.0883 4.78
233.0946 C15H11N3+ 2 233.0947 -0.45
247.0905 C16H11N2O+ 1 247.0866 15.79
248.0955 C16H12N2O+ 1 248.0944 4.34
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
115.0555 2480 130
120.0567 740 38
125.097 320 16
128.0502 16484 868
129.0547 1752 92
130.0637 384 20
132.0669 308 16
135.1186 460 24
141.071 4908 258
142.0744 728 38
143.0501 5816 306
144.0531 572 30
146.0608 1708 89
153.0579 332 17
156.0455 9184 483
157.0497 1156 60
158.0605 392 20
160.0637 404 21
166.0674 348 18
167.074 2528 133
168.0818 2500 131
169.0767 2244 118
170.083 416 21
171.0565 524 27
174.0561 1368 72
179.0619 588 30
181.0758 828 43
182.0637 468 24
182.0849 1020 53
183.092 344 18
196.0886 16648 876
197.0957 18968 999
198.1005 3508 184
199.1057 428 22
204.0819 576 30
205.0785 348 18
214.0761 364 19
219.0939 1040 54
220.0943 456 24
231.0968 460 24
232.0894 1516 79
233.0946 388 20
247.0905 1488 78
248.0955 572 30
//
