ACCESSION: MSBNK-LCSB-LU136555
RECORD_TITLE: Carminic acid; LC-ESI-QFT; MS2; CE: 75; 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 3225
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3222
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 298883.8417969
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: splash10-00tf-0190000000-b186903a33284d190db8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.0502 C7H7O- 1 107.0502 -0.03
159.045 C10H7O2- 1 159.0452 -1
183.045 C12H7O2- 1 183.0452 -0.75
183.082 C13H11O- 1 183.0815 2.71
197.0611 C13H9O2- 1 197.0608 1.53
209.0609 C14H9O2- 1 209.0608 0.66
212.0482 C13H8O3- 1 212.0479 1.23
225.0558 C14H9O3- 1 225.0557 0.55
226.0631 C14H10O3- 1 226.0635 -1.87
227.0353 C13H7O4- 1 227.035 1.48
227.072 C14H11O3- 1 227.0714 2.85
241.0509 C14H9O4- 1 241.0506 1.05
242.0579 C14H10O4- 1 242.0585 -2.29
253.0505 C15H9O4- 1 253.0506 -0.38
254.059 C15H10O4- 1 254.0585 1.97
255.0296 C14H7O5- 1 255.0299 -1.17
269.0456 C15H9O5- 1 269.0455 0.06
270.0536 C15H10O5- 1 270.0534 0.69
271.0614 C15H11O5- 1 271.0612 0.75
281.0454 C16H9O5- 1 281.0455 -0.5
298.0479 C16H10O6- 1 298.0483 -1.16
299.0562 C16H11O6- 1 299.0561 0.23
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
107.0502 2466.2 122
159.045 3019.6 149
183.045 2292.9 113
183.082 3383.8 167
197.0611 4645 230
209.0609 2461.7 122
212.0482 2846.4 141
225.0558 7713.4 382
226.0631 2001.2 99
227.0353 5155.7 255
227.072 4082.9 202
241.0509 17613.1 873
242.0579 10469.6 519
253.0505 6771.7 336
254.059 2952.9 146
255.0296 3053.2 151
269.0456 20133.3 999
270.0536 13570.6 673
271.0614 7932.8 393
281.0454 2304.3 114
298.0479 2098.4 104
299.0562 3180.8 157
//
