ACCESSION: MSBNK-EPA-ENTACT_AGILENT001028
RECORD_TITLE: C.I. Disperse Blue 27; ESI-QTOF; MS2; CE: 10; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: C.I. Disperse Blue 27
CH$NAME: DTXSID3025209
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₁₆N₂O₇
CH$EXACT_MASS: 420.0957508813
CH$SMILES: [O-][N+](=O)C1C=CC(O)=C2C=1C(=O)C1=C(C2=O)C(O)=CC=C1NC1C=CC(CCO)=CC=1
CH$IUPAC: InChI=1S/C22H16N2O7/c25-10-9-11-1-3-12(4-2-11)23-13-5-7-15(26)19-17(13)21(28)18-14(24(30)31)6-8-16(27)20(18)22(19)29/h1-8,23,25-27H,9-10H2
CH$LINK: CAS 15791-78-3
CH$LINK: INCHIKEY VOCYGZAHYQXJOF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5360487

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 10

MS$FOCUSED_ION: PRECURSOR_M/Z 421.103027333
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00di-0000900000-6bce56e29c62a6cdedb3
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  226.086255 2.694371 26
  244.09682 1.727473 17
  359.102633 1.149981 11
  368.079158 1.115905 11
  373.081898 1.471942 14
  385.081898 1.549986 15
  403.092463 37.39433 373
  404.100288 1.619982 16
  421.103027 100.000002 999
//