ACCESSION: MSBNK-EPA-ENTACT_AGILENT002145
RECORD_TITLE: Carminic acid; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-0a6r-0029000000-86d38fb4b20520a305df
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  45.033491 4.629529 46
  57.033491 4.271071 42
  58.062446 1.306437 13
  69.033491 3.910141 39
  73.028406 2.368334 23
  85.028406 4.210755 42
  103.038971 2.630756 26
  119.085527 2.761998 27
  135.080441 1.034706 10
  225.054621 1.764807 17
  227.070271 1.035114 10
  231.0288 2.826783 28
  241.049535 1.282564 12
  243.071058 1.13601 11
  251.070271 1.202428 12
  253.049535 4.958298 49
  255.065185 1.370784 13
  267.065185 3.261999 32
  269.008064 1.073179 10
  269.038577 1.385341 13
  271.0601 16.258047 162
  281.04445 4.252905 42
  285.039364 1.183731 11
  291.0288 1.09252 10
  293.04445 1.176421 11
  295.0601 4.007697 40
  297.039364 2.561763 25
  298.047189 1.118395 11
  299.055015 13.455201 134
  307.0601 1.668114 16
  309.039364 8.712917 87
  319.023714 1.301311 13
  319.0601 1.244993 12
  321.039364 1.035084 10
  323.060888 3.803522 37
  325.034279 48.862605 488
  327.049929 9.996372 99
  337.034279 33.133454 331
  337.070665 3.861801 38
  339.049929 1.792797 17
  341.029194 4.737497 47
  343.044844 1.233333 12
  347.055015 4.081406 40
  349.034279 3.234493 32
  351.049929 16.474455 164
  353.029194 1.40954 14
  355.044844 100.000002 999
  363.049929 2.257522 22
  365.065579 3.390229 33
  375.049929 6.565433 65
  379.044844 16.221467 162
  391.044844 11.63999 116
  393.060494 3.860137 38
  403.044844 25.243403 252
  409.055408 1.426126 14
  421.055408 2.881846 28
//