ACCESSION: MSBNK-EPA-ENTACT_AGILENT000156
RECORD_TITLE: Quinalizarin; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-002f-1960000000-9aa038e9bdecaba35890
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  41.003288 6.875302 68
  51.024024 10.295236 102
  65.003288 1.44789 14
  79.018938 67.459075 673
  89.039674 1.989558 19
  91.018938 4.305695 43
  101.039674 2.505795 25
  103.055324 1.901707 18
  106.006028 1.059446 10
  107.013853 22.564527 225
  108.021678 2.540832 25
  109.029503 18.699939 186
  113.039674 1.854178 18
  114.047499 1.471285 14
  115.055324 8.171886 81
  117.034588 5.578103 55
  125.039674 4.351656 43
  127.055324 5.120149 51
  129.034588 2.263586 22
  130.042413 1.810484 18
  131.050238 3.644329 36
  133.029503 1.337888 13
  135.008768 5.212693 52
  141.034588 6.619226 66
  142.042413 3.288381 32
  143.050238 33.173026 331
  145.029503 11.001875 109
  153.034588 8.243197 82
  154.042413 5.06548 50
  155.050238 6.666722 66
  156.021678 1.191257 11
  157.029503 3.505006 35
  158.037328 8.97634 89
  159.045153 18.357171 183
  160.016593 1.074029 10
  161.024418 4.739379 47
  169.029503 19.539634 195
  170.037328 8.023415 80
  171.045153 49.328754 492
  173.024418 4.1581 41
  175.040068 1.00148 10
  181.029503 4.504763 45
  182.037328 15.619196 156
  183.045153 3.653022 36
  184.016593 2.508342 25
  185.024418 3.184209 31
  186.032243 15.768417 157
  187.040068 57.999209 579
  189.019332 1.825908 18
  197.024418 25.94636 259
  198.032243 23.081589 230
  199.040068 44.308424 442
  201.019332 1.357912 13
  209.024418 1.014806 10
  210.032243 12.941654 129
  213.019332 3.438491 34
  214.027157 23.942562 239
  215.034982 34.840816 348
  225.019332 17.056734 170
  226.027157 37.387729 373
  227.034982 7.770206 77
  241.014247 1.399639 13
  242.022072 100.000001 999
  243.029897 55.828446 557
  253.014247 1.791156 17
  254.022072 4.174365 41
  270.016987 7.965104 79
  271.024812 33.770792 337
//