ACCESSION: MSBNK-EPA-ENTACT_AGILENT002144
RECORD_TITLE: Carminic acid; ESI-QTOF; MS2; CE: 10; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Carminic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₀O₁₃
CH$EXACT_MASS: 492.0903907279
CH$SMILES: CC1C(=C(O)C=C2C=1C(=O)C1=C(C2=O)C(O)=C(O)C(C2OC(CO)C(O)C(O)C2O)=C1O)C(O)=O
CH$IUPAC: InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)
CH$LINK: CAS 1260-17-9
CH$LINK: INCHIKEY DGQLVPJVXFOQEV-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:10255083

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 10

MS$FOCUSED_ION: PRECURSOR_M/Z 493.0976671796
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00dl-0008900000-32f247b0bc33a49fe9e5
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  325.034279 1.044789 10
  355.044844 9.379766 93
  359.039758 1.380912 13
  373.055408 99.999998 999
  373.128179 1.022716 10
  379.044844 2.768744 27
  389.050323 1.106519 11
  397.055408 27.481416 274
  409.055408 4.37778 43
  411.071058 1.004262 10
  421.055408 6.52588 65
  427.065973 20.624886 206
  439.065973 12.861555 128
  457.076538 9.330116 93
  475.087102 13.696343 136
  493.097667 91.29783 912
//