ACCESSION: MSBNK-EPA-ENTACT_AGILENT001024
RECORD_TITLE: C.I. Disperse Blue 27; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: C.I. Disperse Blue 27
CH$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 40

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$SPLASH: splash10-006x-0009000000-29e1d55187ae63b6c036
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  45.993452 7.701846 76
  117.022012 1.209661 12
  132.045487 1.049904 10
  226.029837 8.805242 87
  237.034588 1.7823 17
  239.034982 1.948121 19
  297.079527 1.572445 15
  312.066617 1.943821 19
  313.074442 4.649198 46
  314.082267 11.268215 112
  315.090092 1.228856 12
  323.058792 1.042127 10
  324.066617 2.66455 26
  325.074442 2.280375 22
  326.082267 1.130481 11
  327.077516 2.249477 22
  328.058851 1.267188 12
  330.077181 3.75154 37
  340.061531 1.651294 16
  341.069356 5.276952 52
  341.983281 1.026622 10
  342.007091 1.411357 14
  342.077181 100.000005 999
  343.085006 6.239771 62
  344.092832 9.866223 98
  345.072824 1.088448 10
  345.100657 2.893691 28
  356.092832 3.032764 30
  358.080649 2.353238 23
  370.072096 1.763374 17
  371.067345 6.496814 64
  372.087746 10.537276 105
  373.095571 46.502244 464
  385.082995 1.482148 14
  389.090486 2.246339 22
  419.088474 1.699146 16
//