ACCESSION: MSBNK-HBM4EU-HB003885
RECORD_TITLE: Skyrin; LC-ESI-ITFT; MS2; CE: 40%; 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 121

CH$NAME: Skyrin
CH$NAME: 2,4,5-trihydroxy-7-methyl-1-(2,4,5-trihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₀H₁₈O₁₀
CH$EXACT_MASS: 538.0900
CH$SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C(=C3C2=O)C4=C5C(=C(C=C4O)O)C(=O)C6=C(C5=O)C=C(C=C6O)C)O)O
CH$IUPAC: InChI=1S/C30H18O10/c1-9-3-11-19(13(31)5-9)29(39)23-17(35)7-15(33)21(25(23)27(11)37)22-16(34)8-18(36)24-26(22)28(38)12-4-10(2)6-14(32)20(12)30(24)40/h3-8,31-36H,1-2H3
CH$LINK: CAS 602-06-2
CH$LINK: CHEBI 144311
CH$LINK: PUBCHEM CID:73071
CH$LINK: INCHIKEY MQSXZQXHIJMNAF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 65863
CH$LINK: COMPTOX DTXSID00208943

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 26.963 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$FOCUSED_ION: BASE_PEAK 539.0974
MS$FOCUSED_ION: PRECURSOR_M/Z 539.0973
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5222717.011719
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$SPLASH: splash10-014i-0070790000-df20f27e25976f94fcd2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  135.0443 C8H7O2+ 1 135.0441 1.73
  217.0492 C12H9O4+ 1 217.0495 -1.42
  241.0493 C14H9O4+ 1 241.0495 -1.16
  269.0452 C15H9O5+ 1 269.0444 2.78
  270.0511 C15H10O5+ 1 270.0523 -4.28
  282.0522 C16H10O5+ 1 282.0523 -0.39
  283.06 C16H11O5+ 1 283.0601 -0.22
  295.0611 C17H11O5+ 1 295.0601 3.54
  297.0387 C16H9O6+ 1 297.0394 -2.29
  427.0797 C25H15O7+ 1 427.0812 -3.54
  453.0976 C27H17O7+ 1 453.0969 1.59
  465.0948 C28H17O7+ 1 465.0969 -4.44
  469.0911 C27H17O8+ 1 469.0918 -1.41
  476.0896 C29H16O7+ 1 476.0891 1.06
  479.0767 C28H15O8+ 1 479.0761 1.07
  493.0908 C29H17O8+ 1 493.0918 -2.1
  503.0753 C30H15O8+ 1 503.0761 -1.72
  504.0838 C30H16O8+ 1 504.084 -0.28
  511.104 C29H19O9+ 1 511.1024 3.24
  521.0855 C30H17O9+ 1 521.0867 -2.41
  539.096 C30H19O10+ 1 539.0973 -2.28
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  135.0443 5851.3 136
  217.0492 27653.9 644
  241.0493 4477.9 104
  269.0452 1986.9 46
  270.0511 3665.6 85
  282.0522 8428.3 196
  283.06 14028.3 327
  295.0611 5624.3 131
  297.0387 27568.1 642
  427.0797 2626 61
  453.0976 4385.8 102
  465.0948 10857.1 253
  469.0911 42836 999
  476.0896 2488.4 58
  479.0767 6636.3 154
  493.0908 22907.5 534
  503.0753 15328.8 357
  504.0838 14135.6 329
  511.104 13825.7 322
  521.0855 34867.8 813
  539.096 34374 801
//