ACCESSION: MSBNK-EPA-ENTACT_AGILENT002239
RECORD_TITLE: C.I. Disperse Orange 25; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: C.I. Disperse Orange 25
CH$NAME: DTXSID5051999
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₁₇N₅O₂
CH$EXACT_MASS: 323.1382248239
CH$SMILES: CCN(CCC#N)C1C=CC(=CC=1)/N=N/C1C=CC(=CC=1)[N+]([O-])=O
CH$IUPAC: InChI=1S/C17H17N5O2/c1-2-21(13-3-12-18)16-8-4-14(5-9-16)19-20-15-6-10-17(11-7-15)22(23)24/h4-11H,2-3,13H2,1H3/b20-19+
CH$LINK: CAS 31482-56-1
CH$LINK: INCHIKEY ZSPPPAFDNHYXNW-FMQUCBEESA-N
CH$LINK: PUBCHEM CID:92278

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 324.1455012756
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-05ai-3930000000-eeb2dce8ffa7fbad47f7
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  39.022927 3.030805 30
  50.015101 1.913944 19
  51.022927 2.959739 29
  54.033826 1.135925 11
  63.022927 2.378839 23
  64.030752 9.412118 94
  75.022927 40.482455 404
  75.055289 1.042331 10
  76.030752 19.444829 194
  77.038577 2.899969 28
  79.054227 1.174466 11
  91.054227 1.541163 15
  92.025666 39.070651 390
  92.045453 4.368243 43
  92.062052 1.254633 12
  104.049476 14.023368 140
  105.040702 1.061226 10
  105.057301 35.396324 353
  106.065126 15.823908 158
  118.065126 3.887536 38
  119.060375 5.156202 51
  120.080776 1.246397 12
  122.023655 99.999997 999
  122.067251 2.904114 29
  122.08385 1.938937 19
  132.055624 2.888969 28
  132.064177 1.067506 10
  132.080776 2.897602 28
  133.088601 94.832981 947
  133.132197 2.902146 28
  134.096426 33.572896 335
  145.076025 2.494229 24
  147.091675 8.537168 85
  150.029803 4.686856 46
  159.091675 1.749124 17
  172.086924 1.680915 16
  180.080776 1.029115 10
  181.088601 1.449362 14
  208.086924 1.111512 11
  209.094749 22.279954 222
  224.081838 1.369133 13
  237.126049 43.886892 438
  238.129851 1.061765 10
  255.087652 44.952626 449
  255.147847 1.015972 10
  283.118952 21.36107 213
//