ACCESSION: MSBNK-BAFG-CSL23111027633
RECORD_TITLE: Disperse Orange 37; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0udi-0309000000-9164d484eb10e2f3f955
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  92.0499 1.5 14
  104.0501 2.8 26
  105.0582 4.3 41
  106.0655 1.4 13
  106.9455 1.7 16
  118.0658 2.4 22
  119.0614 2.6 24
  120.0817 12.9 123
  133.0894 17.7 169
  134.097 4.1 39
  143.9535 2.4 22
  145.0763 7.8 74
  147.092 7 66
  148.0873 3.2 30
  172.0875 3.1 29
  173.0836 1.2 11
  173.1064 1.1 10
  187.1108 2.1 20
  189.9461 6.3 60
  217.9534 5.9 56
  242.0759 1.1 10
  277.0183 4.8 45
  305.0504 15.3 146
  317.0817 5.6 53
  323.0109 30.9 295
  338.0349 2.4 22
  346.0762 2.4 22
  351.042 104.4 999
  352.048 11.6 111
  364.0391 2 19
  392.0688 23.5 224
//