ACCESSION: MSBNK-LCSB-LU136556
RECORD_TITLE: Carminic acid; LC-ESI-QFT; MS2; CE: 90; 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 3208
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3206
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 284416.8369141
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$SPLASH: splash10-05ox-0290000000-c3a7387a90a4eb6f4776
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0504 C7H7O- 1 107.0502 1.9
  159.0449 C10H7O2- 1 159.0452 -1.58
  183.045 C12H7O2- 1 183.0452 -0.75
  197.0606 C13H9O2- 1 197.0608 -1.18
  209.0603 C14H9O2- 1 209.0608 -2.63
  212.0488 C13H8O3- 1 212.0479 4.18
  225.0559 C14H9O3- 1 225.0557 0.76
  227.0355 C13H7O4- 1 227.035 2.28
  241.0507 C14H9O4- 1 241.0506 0.1
  253.0501 C15H9O4- 1 253.0506 -1.95
  255.0311 C14H7O5- 1 255.0299 4.57
  269.0454 C15H9O5- 1 269.0455 -0.39
  270.0544 C15H10O5- 1 270.0534 3.97
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  107.0504 5457.3 318
  159.0449 3326.5 193
  183.045 1942.3 113
  197.0606 3227.8 188
  209.0603 3343.6 194
  212.0488 2371.2 138
  225.0559 7985.7 465
  227.0355 8973.4 523
  241.0507 17130.2 999
  253.0501 3729.3 217
  255.0311 2623.2 152
  269.0454 12162.3 709
  270.0544 2601.9 151
//