ACCESSION: MSBNK-Athens_Univ-AU565409
RECORD_TITLE: Sudan IV; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, 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 5654
CH$NAME: Sudan IV
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H20N4O
CH$EXACT_MASS: 380.1637113
CH$SMILES: Cc1ccccc1/N=N/c2ccc(c(c2)C)/N=N/c3c4ccccc4ccc3O
CH$IUPAC: InChI=1S/C24H20N4O/c1-16-7-3-6-10-21(16)26-25-19-12-13-22(17(2)15-19)27-28-24-20-9-5-4-8-18(20)11-14-23(24)29/h3-15,29H,1-2H3/b26-25+,28-27+
CH$LINK: CAS
85-83-6
CH$LINK: INCHIKEY
RCTGMCJBQGBLKT-PAMTUDGESA-N
CH$LINK: CHEMSPIDER
11252033
CH$LINK: COMPTOX
DTXSID8041743
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$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.314 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 313.1535
MS$FOCUSED_ION: PRECURSOR_M/Z 381.171
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: splash10-00b9-0391000000-04ea5fca7296097db539
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0531 C9H7+ 1 115.0542 -9.77
119.0584 C7H7N2+ 1 119.0604 -16.27
121.0753 C7H9N2+ 1 121.076 -6.06
128.0487 C9H6N+ 1 128.0495 -6.06
133.0621 C7H7N3+ 2 133.0634 -10.38
133.0856 C9H11N+ 1 133.0886 -22.53
134.0698 C7H8N3+ 2 134.0713 -10.69
141.0689 C11H9+ 1 141.0699 -7.23
143.0473 C8H5N3+ 2 143.0478 -3.75
147.0807 C10H11O+ 2 147.0804 1.67
154.0762 C12H10+ 1 154.0777 -10.06
156.0428 C8H4N4+ 2 156.043 -1.44
158.0595 C10H8NO+ 2 158.06 -3.38
165.0699 C13H9+ 1 165.0699 0.39
170.0591 C9H6N4+ 2 170.0587 2.38
171.0544 C10H7N2O+ 1 171.0553 -4.97
174.0552 C8H6N4O+ 1 174.0536 9.02
178.076 C14H10+ 1 178.0777 -9.41
179.0847 C14H11+ 1 179.0855 -4.74
180.0803 C13H10N+ 1 180.0808 -2.39
181.0872 C13H11N+ 1 181.0886 -7.47
182.093 C13H12N+ 1 182.0964 -18.92
183.0922 C12H11N2+ 1 183.0917 2.86
185.1546 C9H19N3O+ 1 185.1523 12.63
194.095 C14H12N+ 1 194.0964 -7.15
195.0923 C13H11N2+ 1 195.0917 3.23
195.1 C14H13N+ 1 195.1043 -21.69
196.1097 C14H14N+ 1 196.1121 -11.96
197.1055 C13H13N2+ 1 197.1073 -9.41
198.1084 C14H14O+ 1 198.1039 22.71
203.0831 C16H11+ 1 203.0855 -12.17
207.0912 C14H11N2+ 1 207.0917 -2.46
208.098 C14H12N2+ 1 208.0995 -7.35
209.1043 C14H13N2+ 1 209.1073 -14.56
210.1019 C13H12N3+ 2 210.1026 -3
211.1061 C13H13N3+ 1 211.1104 -20.45
211.1207 C14H15N2+ 1 211.123 -10.56
217.0879 C16H11N+ 1 217.0886 -3.43
218.0732 C16H10O+ 2 218.0726 2.64
218.0954 C16H12N+ 1 218.0964 -4.49
219.0867 C15H11N2+ 1 219.0917 -22.54
220.094 C15H12N2+ 1 220.0995 -24.81
220.1134 C16H14N+ 1 220.1121 5.84
221.0952 C14H11N3+ 2 221.0947 2.14
222.1018 C14H12N3+ 2 222.1026 -3.29
223.1099 C14H13N3+ 2 223.1104 -2.24
224.1171 C14H14N3+ 2 224.1182 -5.2
225.124 C14H15N3+ 2 225.126 -9.23
226.1301 C13[13]CH15N3+ 1 226.13 0.8
230.097 C17H12N+ 1 230.0964 2.63
231.081 C17H11O+ 2 231.0804 2.58
232.0751 C16H10NO+ 2 232.0757 -2.7
232.0969 C16H12N2+ 1 232.0995 -11.25
233.0823 C14H9N4+ 2 233.0822 0.72
233.1064 C16H13N2+ 1 233.1073 -4.09
234.0904 C14H10N4+ 2 234.09 1.59
234.1108 C16H14N2+ 1 234.1151 -18.45
244.0977 C17H12N2+ 1 244.0995 -7.31
245.106 C17H13N2+ 1 245.1073 -5.56
246.0886 C15H10N4+ 2 246.09 -5.74
247.0881 C16H11N2O+ 1 247.0866 6.19
247.1031 C17H13NO+ 2 247.0992 16.02
248.1019 C15H12N4+ 2 248.1056 -15.29
251.0477 C17H5N3+ 2 251.0478 -0.43
259.0831 C17H11N2O+ 1 259.0866 -13.41
259.1155 C19H15O+ 2 259.1117 14.39
260.0954 C17H12N2O+ 1 260.0944 3.95
261.1007 C17H13N2O+ 1 261.1022 -5.92
262.1082 C17H14N2O+ 1 262.1101 -7.26
274.0964 C17H12N3O+ 1 274.0975 -3.91
275.1164 C18H15N2O+ 1 275.1179 -5.52
276.1123 C17H14N3O+ 1 276.1131 -3.2
277.115 C16[13]CH14N3O+ 1 277.117 -7.19
288.1126 C18H14N3O+ 1 288.1131 -1.72
293.0896 C20H11N3+ 3 293.0947 -17.46
381.171 C24H21N4O+ 1 381.171 0.02
382.1723 C23[13]CH21N4O+ 1 382.1749 -6.71
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
115.0531 1944 104
119.0584 388 20
121.0753 584 31
128.0487 1536 82
133.0621 320 17
133.0856 324 17
134.0698 1612 87
141.0689 456 24
143.0473 6668 359
147.0807 556 30
154.0762 320 17
156.0428 6228 336
158.0595 340 18
165.0699 356 19
170.0591 1188 64
171.0544 1252 67
174.0552 376 20
178.076 592 31
179.0847 1132 61
180.0803 1264 68
181.0872 2904 156
182.093 1284 69
183.0922 496 26
185.1546 304 16
194.095 1020 55
195.0923 764 41
195.1 868 46
196.1097 1228 66
197.1055 1284 69
198.1084 636 34
203.0831 308 16
207.0912 3160 170
208.098 3212 173
209.1043 3364 181
210.1019 2276 122
211.1061 472 25
211.1207 620 33
217.0879 616 33
218.0732 396 21
218.0954 400 21
219.0867 472 25
220.094 304 16
220.1134 360 19
221.0952 780 42
222.1018 452 24
223.1099 936 50
224.1171 18504 999
225.124 18472 997
226.1301 4368 235
230.097 408 22
231.081 424 22
232.0751 472 25
232.0969 560 30
233.0823 1556 84
233.1064 1544 83
234.0904 644 34
234.1108 576 31
244.0977 616 33
245.106 460 24
246.0886 352 19
247.0881 332 17
247.1031 316 17
248.1019 320 17
251.0477 544 29
259.0831 444 23
259.1155 436 23
260.0954 420 22
261.1007 2688 145
262.1082 800 43
274.0964 384 20
275.1164 1348 72
276.1123 9148 493
277.115 1624 87
288.1126 440 23
293.0896 496 26
381.171 10940 590
382.1723 3400 183
//
