ACCESSION: MSBNK-Athens_Univ-AU565305
RECORD_TITLE: Sudan III; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 15.500 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$FOCUSED_ION: BASE_PEAK 338.3449
MS$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: splash10-002b-0900000000-6d86938f88c5194a9495
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0552 C9H7+ 1 115.0542 8.4
128.0505 C9H6N+ 1 128.0495 7.91
129.0538 C8[13]CH6N+ 1 129.0534 3.54
130.0648 C9H8N+ 1 130.0651 -2.81
141.0709 C11H9+ 1 141.0699 7.07
142.0751 C11H10+ 1 142.0777 -18.28
143.0496 C10H7O+ 2 143.0491 2.96
144.0538 C9[13]CH7O+ 1 144.053 5.31
146.0611 C9H8NO+ 2 146.06 7.53
154.065 C11H8N+ 1 154.0651 -0.72
156.0464 C10H6NO+ 2 156.0444 13.05
157.0777 C10H9N2+ 1 157.076 10.38
166.0661 C12H8N+ 1 166.0651 5.91
167.0752 C12H9N+ 1 167.073 13.64
168.0802 C12H10N+ 1 168.0808 -3.14
169.0768 C11H9N2+ 1 169.076 4.39
170.0831 C11H10N2+ 1 170.0838 -4.55
171.0925 C11H11N2+ 1 171.0917 5.08
174.0573 C8H6N4O+ 1 174.0536 20.94
179.0611 C12H7N2+ 1 179.0604 3.97
181.0775 C12H9N2+ 1 181.076 8.04
182.0637 C12H8NO+ 1 182.06 19.96
182.0824 C12H10N2+ 1 182.0838 -7.69
193.077 C13H9N2+ 1 193.076 4.91
196.0885 C14H12O+ 2 196.0883 1.13
197.0949 C12H11N3+ 2 197.0947 0.94
198.0991 C11[13]CH11N3+ 1 198.0987 2.24
203.0745 C15H9N+ 1 203.073 7.51
204.0821 C15H10N+ 1 204.0808 6.47
205.0758 C14H9N2+ 1 205.076 -0.93
219.0928 C15H11N2+ 1 219.0917 5.17
231.058 C15H7N2O+ 1 231.0553 11.91
231.0817 C17H11O+ 2 231.0804 5.49
231.0964 C16H11N2+ 1 231.0917 20.55
232.0879 C17H12O+ 2 232.0883 -1.69
233.0956 C17H13O+ 2 233.0961 -2.19
235.0874 C15H11N2O+ 1 235.0866 3.3
247.0917 C16H11N2O+ 2 247.0866 20.71
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
115.0552 2864 183
128.0505 15568 999
129.0538 1728 110
130.0648 352 22
141.0709 2948 189
142.0751 704 45
143.0496 5236 335
144.0538 536 34
146.0611 1776 113
154.065 560 35
156.0464 2412 154
157.0777 324 20
166.0661 372 23
167.0752 1968 126
168.0802 1364 87
169.0768 3512 225
170.0831 792 50
171.0925 504 32
174.0573 408 26
179.0611 676 43
181.0775 832 53
182.0637 612 39
182.0824 512 32
193.077 300 19
196.0885 13596 872
197.0949 6232 399
198.0991 704 45
203.0745 300 19
204.0821 472 30
205.0758 304 19
219.0928 628 40
231.058 480 30
231.0817 396 25
231.0964 424 27
232.0879 1604 102
233.0956 444 28
235.0874 420 26
247.0917 504 32
//
