ACCESSION: MSBNK-HBM4EU-HB003678
RECORD_TITLE: Carviolin; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-0udi-0089000000-2066d46b5b10f682148d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  188.0465 C11H8O3+ 1 188.0468 -1.78
  201.0539 C12H9O3+ 1 201.0546 -3.68
  213.0549 C13H9O3+ 1 213.0546 1.34
  229.05 C13H9O4+ 1 229.0495 1.95
  230.0569 C13H10O4+ 1 230.0574 -2.1
  240.0423 C14H8O4+ 1 240.0417 2.64
  242.057 C14H10O4+ 1 242.0574 -1.59
  255.0656 C15H11O4+ 1 255.0652 1.5
  257.0443 C14H9O5+ 1 257.0444 -0.42
  258.0524 C14H10O5+ 1 258.0523 0.37
  259.0607 C14H11O5+ 1 259.0601 2.44
  268.037 C15H8O5+ 1 268.0366 1.24
  269.0445 C15H9O5+ 1 269.0444 0.06
  271.06 C15H11O5+ 1 271.0601 -0.49
  272.0683 C15H12O5+ 1 272.0679 1.49
  283.0612 C16H11O5+ 1 283.0601 3.88
  285.0405 C15H9O6+ 1 285.0394 3.91
  286.0472 C15H10O6+ 1 286.0472 -0.09
  301.0706 C16H13O6+ 1 301.0707 -0.09
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  188.0465 2521.4 4
  201.0539 2017.6 3
  213.0549 2084.3 3
  229.05 7629.2 12
  230.0569 3103.1 4
  240.0423 12468 19
  242.057 2486.2 3
  255.0656 6498 10
  257.0443 174742.2 278
  258.0524 37480.7 59
  259.0607 2381.3 3
  268.037 16590.4 26
  269.0445 3326.3 5
  271.06 20928.8 33
  272.0683 2595.8 4
  283.0612 4072.3 6
  285.0405 2976 4
  286.0472 266986.5 425
  301.0706 626359.7 999
//