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MassBank Record: MSBNK-HBM4EU-HB003886

Skyrin; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+

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

ACCESSION: MSBNK-HBM4EU-HB003886
RECORD_TITLE: Skyrin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 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$SPLASH: splash10-0gb9-0291820000-730cad2cc36fe41689ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  135.0442 C8H7O2+ 1 135.0441 1.16
  189.0546 C11H9O3+ 1 189.0546 0.1
  203.0336 C11H7O4+ 1 203.0339 -1.2
  217.0495 C12H9O4+ 1 217.0495 -0.23
  241.049 C14H9O4+ 1 241.0495 -2.23
  267.0659 C16H11O4+ 1 267.0652 2.75
  270.0524 C15H10O5+ 1 270.0523 0.35
  282.052 C16H10O5+ 1 282.0523 -1.15
  283.0594 C16H11O5+ 1 283.0601 -2.37
  295.0604 C17H11O5+ 1 295.0601 0.96
  297.0389 C16H9O6+ 1 297.0394 -1.57
  321.0391 C18H9O6+ 1 321.0394 -0.88
  395.0922 C25H15O5+ 1 395.0914 2.08
  399.0857 C24H15O6+ 1 399.0863 -1.48
  413.1025 C25H17O6+ 1 413.102 1.24
  423.0871 C26H15O6+ 1 423.0863 1.86
  427.0825 C25H15O7+ 1 427.0812 2.97
  451.0811 C27H15O7+ 1 451.0812 -0.38
  453.0977 C27H17O7+ 1 453.0969 1.86
  465.0952 C28H17O7+ 1 465.0969 -3.52
  469.0909 C27H17O8+ 1 469.0918 -1.87
  476.0882 C29H16O7+ 1 476.0891 -1.82
  479.0752 C28H15O8+ 1 479.0761 -2.05
  493.0895 C29H17O8+ 1 493.0918 -4.63
  503.0754 C30H15O8+ 1 503.0761 -1.47
  504.0828 C30H16O8+ 1 504.084 -2.34
  521.0872 C30H17O9+ 1 521.0867 0.87
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  135.0442 13434.9 346
  189.0546 13594.5 350
  203.0336 10788.6 278
  217.0495 17316.4 446
  241.049 8151.6 210
  267.0659 4406 113
  270.0524 7530.1 194
  282.052 13427.5 346
  283.0594 16457.6 424
  295.0604 9202.1 237
  297.0389 32523.4 838
  321.0391 3893.7 100
  395.0922 4870.7 125
  399.0857 10858.8 280
  413.1025 5916.9 152
  423.0871 5187.9 133
  427.0825 5897.1 152
  451.0811 17856.9 460
  453.0977 3634.8 93
  465.0952 13779 355
  469.0909 38730.2 999
  476.0882 4015.3 103
  479.0752 10928.4 281
  493.0895 11640.8 300
  503.0754 8457.3 218
  504.0828 22056.4 568
  521.0872 9347 241
//

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