ACCESSION: MSBNK-EPA-ENTACT_AGILENT002147
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 491.0831142762
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0002-0097000000-e9c1805f4b1196b8570c
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  183.081539 2.262404 22
  211.076453 1.22726 12
  227.071368 2.880384 28
  242.058457 1.312954 13
  253.050632 2.298918 22
  255.066282 3.579512 35
  256.037722 1.399155 13
  257.045547 1.047888 10
  267.066282 1.194373 11
  269.045547 3.789155 37
  270.053372 13.749998 137
  271.061197 7.462265 74
  281.045547 3.671661 36
  282.053372 1.609326 16
  283.061197 9.262293 92
  284.032637 9.947846 99
  285.040462 18.158671 181
  286.048287 3.212774 32
  295.061197 3.1255 31
  297.040462 9.578441 95
  298.048287 86.222643 861
  299.056112 99.999999 999
  300.063937 2.526305 25
  309.040462 5.418162 54
  310.048287 2.019545 20
  311.056112 11.086619 110
  312.063937 1.167456 11
  314.043201 3.339658 33
  321.040462 3.242545 32
  323.056112 2.043597 20
  324.027551 1.222368 12
  325.035376 1.759472 17
  326.043201 2.604561 26
  327.051026 84.376289 842
  327.123797 1.466196 14
  328.058851 3.350547 33
  339.051026 21.865401 218
  340.058851 1.559778 15
  341.066676 1.745477 17
  351.051026 2.517356 25
  357.061591 66.950664 668
  358.069416 1.870137 18
  369.061591 8.125711 81
  381.061591 1.085017 10
  387.072156 1.175086 11
  399.072156 2.26624 22
  411.072156 1.381346 13
  429.08272 2.55637 25
  447.093285 2.86412 28
//