ACCESSION: MSBNK-BAFG-CSL23111027630
RECORD_TITLE: Disperse Orange 37; 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$NAME: Disperse Orange 37
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 15.169 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$SPLASH: splash10-053u-0910000000-fb75ef35b89c43dd734f
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  65.039 1.2 42
  77.0394 1.3 46
  78.0356 0.5 17
  79.0557 0.7 24
  91.0545 3.1 109
  92.0496 5.5 194
  93.0596 0.5 17
  93.069 0.8 28
  96.9855 1 35
  97.98 0.8 28
  103.0548 1.7 60
  104.05 9.3 329
  105.0576 17.3 612
  106.0658 2.6 92
  106.9458 3 106
  107.0738 0.5 17
  107.9768 1.1 38
  108.9845 3.5 123
  109.9801 1.8 63
  116.0504 0.4 14
  117.0574 1.3 46
  118.0645 5.3 187
  119.0609 7.2 255
  120.0809 6 212
  128.0499 1.1 38
  131.0615 2.3 81
  132.0654 1.2 42
  132.0818 2.2 77
  133.0893 28.2 999
  134.0969 3.2 113
  142.9453 7.5 265
  143.9529 13.1 464
  144.0686 0.4 14
  144.9485 0.8 28
  145.0762 3.5 123
  147.0922 8 283
  151.0531 0.6 21
  152.063 0.4 14
  158.0717 0.7 24
  159.095 0.5 17
  159.9488 2.7 95
  171.9594 1.3 46
  172.0855 1.8 63
  178.0647 1.9 67
  179.0624 0.7 24
  186.0239 1.1 38
  186.1035 0.4 14
  189.9463 7.2 255
  214.0431 2.5 88
  217.954 2.1 74
  242.0746 1.5 53
  249.0054 1 35
  271.0879 0.9 31
  277.0173 10.8 382
  277.0625 0.5 17
  305.0484 6 212
  317.0825 0.9 31
  323.0104 5.5 194
  351.0426 1.1 38
//