ACCESSION: MSBNK-EPA-ENTACT_AGILENT001025
RECORD_TITLE: C.I. Disperse Blue 27; ESI-QTOF; MS2; CE: 20; [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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 419.0884744296
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-014i-0002900000-f7c88c8d7a8013465871
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  342.077181 2.601666 25
  344.092832 1.046588 10
  372.087746 2.222018 22
  373.095571 24.752763 247
  389.090486 1.068433 10
  419.088474 99.999995 999
//