ACCESSION: MSBNK-LCSB-LU136554
RECORD_TITLE: Carminic acid; LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1365
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3215
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3212
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Carminic acid
CH$NAME: 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₀O₁₃
CH$EXACT_MASS: 492.0904
CH$SMILES: CC1=C2C(=O)C3=C(C(O)=C(O)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C3O)C(=O)C2=CC(O)=C1C(O)=O
CH$IUPAC: InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21+/m1/s1
CH$LINK: CAS 1260-17-9
CH$LINK: CHEBI 78310
CH$LINK: PUBCHEM CID:10255083
CH$LINK: INCHIKEY DGQLVPJVXFOQEV-JNVSTXMASA-N
CH$LINK: CHEMSPIDER 8430568

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.263 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9857
MS$FOCUSED_ION: PRECURSOR_M/Z 491.0831
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 259851.6113281
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-00dj-0090000000-43d50cac061d11b16d67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.05 C7H7O- 1 107.0502 -2.45
  183.0813 C13H11O- 1 183.0815 -1.13
  212.0486 C13H8O3- 1 212.0479 3.53
  225.056 C14H9O3- 1 225.0557 1.43
  226.0633 C14H10O3- 1 226.0635 -1.26
  227.0711 C14H11O3- 1 227.0714 -0.98
  241.0508 C14H9O4- 1 241.0506 0.6
  242.0585 C14H10O4- 1 242.0585 0.1
  253.0509 C15H9O4- 1 253.0506 1.06
  254.0584 C15H10O4- 1 254.0585 -0.14
  255.0305 C14H7O5- 1 255.0299 2.24
  255.0666 C15H11O4- 1 255.0663 1.19
  269.0452 C15H9O5- 1 269.0455 -1.19
  270.0534 C15H10O5- 1 270.0534 0.01
  271.0614 C15H11O5- 1 271.0612 0.75
  281.0461 C16H9O5- 1 281.0455 2
  282.0533 C16H10O5- 1 282.0534 -0.43
  283.0608 C16H11O5- 1 283.0612 -1.44
  284.0317 C15H8O6- 1 284.0326 -3.17
  285.0403 C15H9O6- 1 285.0405 -0.42
  297.0405 C16H9O6- 1 297.0405 0.11
  298.0485 C16H10O6- 1 298.0483 0.58
  299.0564 C16H11O6- 1 299.0561 0.84
  309.0393 C17H9O6- 1 309.0405 -3.64
  311.0565 C17H11O6- 1 311.0561 1.4
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  107.05 1799.9 54
  183.0813 5891.3 178
  212.0486 2261.8 68
  225.056 4522.9 137
  226.0633 2616.5 79
  227.0711 7150.7 217
  241.0508 4168.7 126
  242.0585 7229.1 219
  253.0509 4619.5 140
  254.0584 2143.4 65
  255.0305 2319 70
  255.0666 3987.6 121
  269.0452 13849.1 420
  270.0534 32893.9 999
  271.0614 16200.4 492
  281.0461 5869.9 178
  282.0533 2151.7 65
  283.0608 4134.5 125
  284.0317 4408.5 133
  285.0403 7512.7 228
  297.0405 4307.2 130
  298.0485 26772.4 813
  299.0564 22193.4 674
  309.0393 2940.7 89
  311.0565 3228.9 98
//