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MassBank Record: MSBNK-EPA-ENTACT_AGILENT002143

Carminic acid; ESI-QTOF; MS2; CE: 20; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-EPA-ENTACT_AGILENT002143
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

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$SPLASH: splash10-0005-0002900000-82b64496bd6f6be5587d
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  298.048287 1.373154 13
  299.056112 4.067308 40
  327.051026 25.548451 255
  339.051026 1.140905 11
  357.061591 29.0664 290
  369.061591 1.653163 16
  387.072156 1.066058 10
  429.08272 7.24517 72
  447.093285 100 999
  491.083114 70.339374 702
//

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