ACCESSION: MSBNK-LCSB-LU136553
RECORD_TITLE: Carminic acid; LC-ESI-QFT; MS2; CE: 45; 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 3221
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3218
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 307029.1347656
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$SPLASH: splash10-0002-0093000000-c28800788c7c14eee301
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  227.0722 C14H11O3- 1 227.0714 3.72
  255.0665 C15H11O4- 1 255.0663 0.89
  270.0536 C15H10O5- 1 270.0534 0.69
  271.0617 C15H11O5- 1 271.0612 1.99
  281.0458 C16H9O5- 1 281.0455 0.91
  282.0546 C16H10O5- 1 282.0534 4.22
  283.0616 C16H11O5- 1 283.0612 1.57
  284.033 C15H8O6- 1 284.0326 1.23
  285.0407 C15H9O6- 1 285.0405 0.97
  297.0406 C16H9O6- 1 297.0405 0.62
  298.0484 C16H10O6- 1 298.0483 0.27
  299.0561 C16H11O6- 1 299.0561 0.03
  309.0406 C17H9O6- 1 309.0405 0.31
  311.0565 C17H11O6- 1 311.0561 1.4
  327.0511 C17H11O7- 1 327.051 0.19
  339.0508 C18H11O7- 1 339.051 -0.6
  357.0616 C18H13O8- 1 357.0616 -0.04
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  227.0722 2283.6 34
  255.0665 2982.7 44
  270.0536 12964.7 195
  271.0617 5585.9 84
  281.0458 3573.7 53
  282.0546 2365.3 35
  283.0616 6911.6 104
  284.033 7186.9 108
  285.0407 11917.6 179
  297.0406 6392.4 96
  298.0484 56078.7 845
  299.0561 66251.7 999
  309.0406 4601.7 69
  311.0565 5397.1 81
  327.0511 38045.6 573
  339.0508 10854.6 163
  357.0616 20473.9 308
//