ACCESSION: MSBNK-BAFG-CSL23111027611
RECORD_TITLE: Disperse Orange 61; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-01q1-0934600000-06dc5aa3cd61b72c8e03
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  91.0536 0.8 38
  92.0499 1.4 68
  104.0509 2.1 102
  105.0574 5 243
  106.0648 0.7 34
  118.0656 1.4 68
  119.06 1.1 53
  120.0809 7.9 384
  131.0588 0.4 19
  132.056 0.6 29
  132.0814 0.4 19
  133.0894 15.6 760
  134.097 1.9 92
  140.9333 0.7 34
  145.0764 5.4 263
  147.0921 5.3 258
  172.0861 1.3 63
  173.1074 0.9 43
  179.0596 0.7 34
  187.1123 0.4 19
  194.85 1 48
  230.8446 2.2 107
  231.8523 2.8 136
  247.8473 1.3 63
  256.9861 0.5 24
  257.9898 1.6 77
  277.845 5.8 282
  277.877 0.7 34
  286.0229 4.7 229
  305.8527 2 97
  314.0273 1.1 53
  315.0363 1.6 77
  332.9986 1.5 73
  361.0283 7 341
  361.0841 0.8 38
  364.9173 3.6 175
  392.9472 8.5 414
  392.9997 0.8 38
  410.8582 0.5 24
  410.9086 12 584
  410.9994 0.8 38
  438.9005 0.6 29
  438.9398 20.5 999
  439.0096 0.6 29
  439.0307 0.6 29
//