ACCESSION: MSBNK-BAFG-CSL23111027612
RECORD_TITLE: Disperse Orange 61; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-053r-0942000000-cd3118bed7a8f26739f9
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  65.0393 0.4 31
  91.0545 0.9 70
  92.0491 2 157
  103.0541 0.5 39
  104.0498 3.1 243
  105.0579 5.3 416
  106.0668 0.9 70
  117.059 0.8 62
  118.0657 1.8 141
  119.0599 2.4 188
  120.0796 4.3 338
  131.0638 0.8 62
  132.0801 0.9 70
  133.0887 12.7 999
  134.0969 1.1 86
  140.934 0.7 55
  145.0763 3.3 259
  147.092 3.4 267
  151.9245 0.4 31
  152.9333 0.7 55
  153.9281 0.8 62
  172.085 0.9 70
  173.1086 0.5 39
  178.0666 0.4 31
  179.0693 1.4 110
  194.8464 0.7 55
  230.844 3.7 291
  231.8523 2.7 212
  247.8477 0.9 70
  256.9814 1.4 110
  257.9875 3.5 275
  277.8448 4.3 338
  284.9912 0.9 70
  286.0225 4.9 385
  287.0035 1.2 94
  305.8514 1.6 125
  314.0251 1.2 94
  315.0351 1.4 110
  332.9993 0.8 62
  361.0297 1.7 133
  364.9179 1 78
  392.9499 4 314
  410.9075 2.8 220
  438.94 1.7 133
//