ACCESSION: MSBNK-BAFG-CSL23111027632
RECORD_TITLE: Disperse Orange 37; 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$NAME: Disperse Orange 37
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₇H₁₅Cl₂N₅O₂
CH$EXACT_MASS: 391.0603
CH$SMILES: CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl
CH$IUPAC: InChI=1S/C17H15Cl2N5O2/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$LINK: CAS 13301-61-6
CH$LINK: INCHIKEY KHZRTXVUEZJYNE-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 15.169 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 392.0676
MS$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$SPLASH: splash10-052f-2900000000-7ab6f43f4953d5d9a419
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  54.0337 0.7 62
  65.0397 3.4 306
  77.0387 3.4 306
  78.0353 0.7 62
  78.0472 1.1 99
  79.054 0.8 72
  80.0496 0.5 45
  90.0325 0.9 81
  91.0416 1 90
  91.0545 1.8 162
  92.0499 4.7 423
  96.9843 1.9 171
  103.0559 0.8 72
  104.0499 9.4 846
  105.0581 10.5 945
  106.0654 2.7 243
  106.9454 1.7 153
  107.9758 2.2 198
  108.9845 7.8 702
  109.979 0.6 54
  117.0568 1.8 162
  118.0629 3.3 297
  118.0794 0.4 36
  118.9458 0.4 36
  119.0605 4.1 369
  120.0816 0.8 72
  128.0507 0.4 36
  130.0651 0.9 81
  131.0619 2.3 207
  132.0763 1.3 117
  133.0885 4.7 423
  134.0971 0.7 62
  142.9452 6.4 576
  143.9536 11.1 999
  145.0785 0.9 81
  147.0925 1.1 99
  150.0461 1.7 153
  151.0545 0.7 62
  152.0617 0.8 72
  159.9485 0.8 72
  178.0641 0.5 45
  186.0243 0.5 45
  213.0353 0.5 45
  214.0397 0.5 45
//