ACCESSION: MSBNK-BAFG-CSL23111027613
RECORD_TITLE: Disperse Orange 61; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Disperse Orange 61
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₇H₁₅Br₂N₅O₂
CH$EXACT_MASS: 478.9592
CH$SMILES: CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])Br
CH$IUPAC: InChI=1S/C17H15Br2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3
CH$LINK: CAS 55281-26-0
CH$LINK: INCHIKEY MWMJPPMTXZJLIK-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF X500R SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.39 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 479.9665
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-053r-0940000000-25f92afca35d6fe6ea63
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  65.0389 0.8 86
  77.039 0.5 54
  91.0547 1.5 162
  92.0505 2.1 228
  93.0705 0.6 65
  103.0556 1.2 130
  104.0499 3.8 412
  105.0574 6.7 727
  106.0653 1.3 141
  117.0577 1.4 152
  118.066 2 217
  119.0607 2.5 271
  120.0809 1.7 184
  127.9258 0.9 97
  131.0609 1.2 130
  132.06 1 108
  132.0811 0.9 97
  133.089 9.2 999
  134.096 1.6 173
  140.9349 0.7 76
  145.0765 1.5 162
  147.0919 2.2 238
  150.0468 0.6 65
  151.0548 0.6 65
  151.9247 0.4 43
  152.0616 0.9 97
  152.9335 2.1 228
  153.9298 0.7 76
  172.0873 0.7 76
  178.0664 2.6 282
  179.068 2.7 293
  194.8437 0.7 76
  206.0959 0.6 65
  230.845 5.1 553
  231.8525 4.3 466
  247.8485 1.6 173
  256.9804 0.5 54
  257.9859 4.2 456
  277.8478 1.8 195
  284.9906 1.6 173
  286.0241 2.8 304
  287.0028 0.6 65
  305.8572 0.9 97
  315.0383 0.8 86
  333.0023 0.7 76
  364.9202 0.7 76
  392.9464 1.1 119
//