ACCESSION: MSBNK-HBM4EU-HB003887
RECORD_TITLE: Skyrin; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 26.963 min
AC$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$SPLASH: splash10-0uds-0292620000-d2de9c82ac132b50e435
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
135.0441 C8H7O2+ 1 135.0441 0.14
189.0545 C11H9O3+ 1 189.0546 -0.78
203.0338 C11H7O4+ 1 203.0339 -0.3
217.0492 C12H9O4+ 1 217.0495 -1.64
241.0487 C14H9O4+ 1 241.0495 -3.37
267.0648 C16H11O4+ 1 267.0652 -1.48
269.0446 C15H9O5+ 1 269.0444 0.4
270.0523 C15H10O5+ 1 270.0523 0.24
282.0522 C16H10O5+ 1 282.0523 -0.18
283.0603 C16H11O5+ 1 283.0601 0.54
295.06 C17H11O5+ 1 295.0601 -0.39
297.0393 C16H9O6+ 1 297.0394 -0.23
321.0383 C18H9O6+ 1 321.0394 -3.35
395.0904 C25H15O5+ 1 395.0914 -2.47
399.0864 C24H15O6+ 1 399.0863 0.28
413.1021 C25H17O6+ 1 413.102 0.28
423.085 C26H15O6+ 1 423.0863 -3.04
427.0806 C25H15O7+ 1 427.0812 -1.39
451.0822 C27H15O7+ 1 451.0812 2.12
465.0954 C28H17O7+ 1 465.0969 -3.19
469.0911 C27H17O8+ 1 469.0918 -1.41
479.076 C28H15O8+ 1 479.0761 -0.2
493.0894 C29H17O8+ 1 493.0918 -4.76
503.0776 C30H15O8+ 1 503.0761 2.89
504.0837 C30H16O8+ 1 504.084 -0.58
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
135.0441 22198.1 908
189.0545 16772.6 686
203.0338 20590.9 842
217.0492 10933.8 447
241.0487 6839.1 279
267.0648 6892.6 281
269.0446 5333.4 218
270.0523 7245.8 296
282.0522 13634.9 557
283.0603 13604.2 556
295.06 10408.7 425
297.0393 24419 999
321.0383 6642.7 271
395.0904 12030.5 492
399.0864 15297.9 625
413.1021 5405.3 221
423.085 14601.4 597
427.0806 7348.4 300
451.0822 19465.5 796
465.0954 8377.2 342
469.0911 13661.7 558
479.076 8817.9 360
493.0894 4989.1 204
503.0776 4166.5 170
504.0837 23257.2 951
//
