ACCESSION: MSBNK-BAFG-CSL23111027629
RECORD_TITLE: Disperse Orange 37; 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$NAME: Disperse Orange 37
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 15.169 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$SPLASH: splash10-05gi-0914000000-405958dc06cefaa78495
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  65.0388 0.7 22
  79.0539 1.1 36
  80.0498 0.5 16
  91.0545 1.9 62
  92.0501 3.8 124
  93.0675 1.1 36
  96.9833 0.6 19
  97.9789 0.9 29
  103.0526 0.7 22
  104.0492 6.9 226
  105.0578 12.5 409
  106.0651 2.4 78
  106.9454 2.8 91
  107.0741 0.5 16
  108.985 0.7 22
  109.9796 1.9 62
  117.0577 1.4 45
  118.052 0.6 19
  118.0663 4.1 134
  119.0614 6.7 219
  120.0815 11.9 389
  128.0486 1.1 36
  130.0657 1 32
  131.0611 1 32
  132.0729 3.6 117
  133.0892 30.5 999
  134.0961 4.9 160
  142.9464 2.6 85
  143.9538 6.1 199
  144.068 0.7 22
  145.0762 6.7 219
  147.0924 9.8 320
  148.0983 1.2 39
  158.0697 0.9 29
  159.0915 0.8 26
  159.9471 1.3 42
  171.9645 1 32
  172.0875 4.2 137
  179.0723 0.7 22
  186.0999 0.5 16
  187.1116 0.6 19
  189.9469 11.9 389
  213.0331 0.7 22
  214.0412 1 32
  217.9537 7.7 252
  241.0447 0.5 16
  242.073 0.9 29
  249.0064 0.9 29
  271.086 1.5 49
  277.0175 16.1 527
  305.0157 0.7 22
  305.0485 21.6 707
  305.0909 1 32
  317.0802 3.3 108
  323.0096 26.4 864
  323.0558 1 32
  351.0418 13.1 429
  351.0894 0.7 22
//