ACCESSION: MSBNK-EPA-ENTACT_AGILENT001026
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

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$SPLASH: splash10-0udi-0034900000-115f7aee1af497eb711a
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  106.02874 3.787788 37
  106.065126 3.381146 33
  118.065126 1.614792 16
  134.023655 1.718182 17
  178.013484 2.639567 26
  206.042104 1.052302 10
  224.070605 1.376766 13
  226.086255 21.638863 216
  244.09682 5.921247 59
  252.06552 8.197194 81
  264.06552 1.075924 10
  270.076084 7.866782 78
  284.018963 1.444315 14
  312.06552 1.807145 18
  313.097154 1.423249 14
  329.092069 1.698805 16
  331.107719 1.290112 12
  339.086315 2.016092 20
  340.084244 1.701548 16
  341.092069 2.644835 26
  343.083909 2.824458 28
  344.089054 1.255524 12
  356.091734 1.779572 17
  357.096879 6.517463 65
  359.102633 6.259813 62
  367.071333 1.336516 13
  368.079158 8.477184 84
  373.081898 3.46037 34
  375.097548 1.844081 18
  377.113198 1.224696 12
  385.081898 8.845224 88
  386.089723 4.096444 40
  403.092463 100.000001 999
  404.100288 4.584191 45
  421.103027 21.506731 214
//