ACCESSION: MSBNK-EPA-ENTACT_AGILENT002148
RECORD_TITLE: Carminic acid; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-0ab9-0009300000-cbba6fbe52b1cf4fcb94
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  103.038971 4.006424 40
  135.080441 1.188948 11
  325.034279 4.708224 47
  343.044844 7.611542 76
  351.049929 1.164384 11
  353.029194 1.802552 18
  355.044844 100.000003 999
  355.117615 1.131082 11
  359.039758 2.180137 21
  373.055408 87.060795 869
  379.044844 23.899546 238
  391.044844 3.069155 30
  393.060494 1.610286 16
  397.055408 20.895488 208
  403.044844 6.483324 64
  409.055408 23.119918 230
  421.055408 24.317108 242
  427.065973 14.935066 149
  439.065973 13.554357 135
  457.076538 6.260113 62
  493.097667 1.37488 13
//