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MassBank Record: MSBNK-HBM4EU-HB003679

Carviolin; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+

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

ACCESSION: MSBNK-HBM4EU-HB003679
RECORD_TITLE: Carviolin; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2021.10.11
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2021 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 66

CH$NAME: Carviolin
CH$NAME: 1,3-dihydroxy-6-(hydroxymethyl)-8-methoxyanthracene-9,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H12O6
CH$EXACT_MASS: 300.0634
CH$SMILES: COC1=CC(=CC2=C1C(=O)C3=C(C2=O)C=C(C=C3O)O)CO
CH$IUPAC: InChI=1S/C16H12O6/c1-22-12-3-7(6-17)2-9-14(12)16(21)13-10(15(9)20)4-8(18)5-11(13)19/h2-5,17-19H,6H2,1H3
CH$LINK: CAS 478-35-3
CH$LINK: PUBCHEM CID:10040432
CH$LINK: INCHIKEY XNMZBRJAWRIJII-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8215996

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.110 min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 301.071
MS$FOCUSED_ION: PRECURSOR_M/Z 301.0707
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5816917.764404
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 3.2.0

PK$SPLASH: splash10-0a4i-0091000000-91e4e763967af51891f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  188.047 C11H8O3+ 1 188.0468 0.9
  201.0555 C12H9O3+ 1 201.0546 4.44
  213.0546 C13H9O3+ 1 213.0546 -0.24
  229.0493 C13H9O4+ 1 229.0495 -1.12
  230.0576 C13H10O4+ 1 230.0574 1.21
  240.0417 C14H8O4+ 1 240.0417 0.1
  242.0574 C14H10O4+ 1 242.0574 0.37
  255.0651 C15H11O4+ 1 255.0652 -0.35
  257.0443 C14H9O5+ 1 257.0444 -0.65
  258.0523 C14H10O5+ 1 258.0523 0.01
  259.0594 C14H11O5+ 1 259.0601 -2.63
  268.0366 C15H8O5+ 1 268.0366 -0.01
  269.0434 C15H9O5+ 1 269.0444 -3.91
  271.06 C15H11O5+ 1 271.0601 -0.37
  272.0669 C15H12O5+ 1 272.0679 -3.89
  283.0613 C16H11O5+ 1 283.0601 4.1
  285.04 C15H9O6+ 1 285.0394 2.3
  286.0471 C15H10O6+ 1 286.0472 -0.41
  301.0706 C16H13O6+ 1 301.0707 -0.09
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  188.047 12516 26
  201.0555 4363.9 9
  213.0546 6731.7 14
  229.0493 17461.2 37
  230.0576 14923.4 32
  240.0417 48137.4 103
  242.0574 3222 6
  255.0651 6751.2 14
  257.0443 464375.7 999
  258.0523 69860.4 150
  259.0594 3960.5 8
  268.0366 42189.7 90
  269.0434 10168.6 21
  271.06 18232 39
  272.0669 3204.5 6
  283.0613 2759.9 5
  285.04 10834.8 23
  286.0471 215559 463
  301.0706 194476.5 418
//

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