ACCESSION: MSBNK-BAFG-CSL23111027631
RECORD_TITLE: Disperse Orange 37; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-052f-1900000000-91e24ce739260f02f4b7
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  54.0346 0.6 40
  65.0388 2.2 147
  77.0389 2.2 147
  78.0338 0.5 33
  78.0467 0.6 40
  79.0424 0.5 33
  79.0543 1.2 80
  80.05 0.5 33
  90.0347 0.5 33
  91.0548 2.3 154
  92.0504 6.2 415
  96.984 2.1 140
  97.9778 0.6 40
  103.0555 0.6 40
  104.0502 10.6 710
  105.0578 14.9 999
  106.0653 3.3 221
  106.9452 1.8 120
  107.0753 0.6 40
  107.9762 2.1 140
  108.9843 4.9 328
  109.979 1.4 93
  116.0526 0.6 40
  117.057 2.4 160
  118.0522 0.5 33
  118.066 3.3 221
  118.95 0.5 33
  119.0617 6.3 422
  120.0811 1.6 107
  128.0501 0.9 60
  130.0655 0.5 33
  131.0608 1.9 127
  132.0673 1.4 93
  132.0804 0.9 60
  133.0889 11.6 777
  134.0956 1.1 73
  142.9457 8.7 583
  143.9532 10.9 730
  144.9508 0.6 40
  145.0781 2 134
  147.0928 2.3 154
  150.0473 1 67
  151.0568 1.1 73
  152.0613 1.1 73
  159.0927 0.4 26
  159.9484 1.3 87
  171.96 0.6 40
  172.0858 0.5 33
  178.0683 1.2 80
  186.026 0.7 46
  189.9461 1.4 93
  213.0283 0.6 40
  214.041 1.5 100
  241.0453 1.1 73
  242.0502 1.1 73
  277.0191 3.8 254
  305.0525 1.1 73
  323.0119 0.6 40
//