ACCESSION: MSBNK-EPA-ENTACT_AGILENT000154
RECORD_TITLE: Quinalizarin; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Quinalizarin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₈O₆
CH$EXACT_MASS: 272.032087989
CH$SMILES: OC1C2=C(C=CC=1O)C(=O)C1C(C2=O)=C(O)C=CC=1O
CH$IUPAC: InChI=1S/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5)14(11)20/h1-4,15-17,19H
CH$LINK: CAS 81-61-8
CH$LINK: INCHIKEY VBHKTXLEJZIDJF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5004

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$FOCUSED_ION: PRECURSOR_M/Z 271.0248115373
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00di-0090000000-709583ca6346b4bd0815
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  199.040068 2.048826 20
  227.034982 1.066331 10
  243.029897 5.240823 52
  271.024812 99.999996 999
//