ACCESSION: MSBNK-BAFG-CSL23111027614
RECORD_TITLE: Disperse Orange 61; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0kai-1920000000-4feb477ba1205b945c15
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  65.0378 0.9 152
  77.0392 1.4 237
  78.0345 0.6 101
  78.0459 0.4 67
  91.0539 1.7 287
  92.0503 3.3 558
  93.0597 0.5 84
  103.0541 1 169
  104.05 5.4 914
  105.0574 5.9 999
  106.0655 1.3 220
  117.0563 1.1 186
  117.0758 0.4 67
  118.0659 2.2 372
  119.0608 1.8 304
  120.0806 0.7 118
  127.9271 0.6 101
  131.0604 0.6 101
  132.0759 1.5 253
  133.0889 4.8 812
  134.0973 1.2 203
  140.934 1.5 253
  145.0759 0.7 118
  147.0909 1.1 186
  150.0462 2.4 406
  151.0552 0.6 101
  151.9263 1.5 253
  152.0639 0.6 101
  152.9343 2.3 389
  172.0848 0.4 67
  178.0663 2 338
  179.0627 2.7 457
  179.0802 0.8 135
  194.8448 0.6 101
  206.0721 0.8 135
  230.8451 5.3 897
  231.852 3.4 575
  247.845 0.6 101
  257.9876 2.5 423
  277.8448 0.4 67
  286.0206 0.4 67
//