ACCESSION: MSBNK-HBM4EU-HB003212
RECORD_TITLE: Rubratoxin A; LC-ESI-ITFT; MS2; CE: 30%; 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 76

CH$NAME: Rubratoxin A
CH$NAME: 3,13-dihydroxy-2-(1-hydroxyheptyl)-10-[hydroxy-(6-oxo-2,3-dihydropyran-2-yl)methyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,15-trione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₆H₃₂O₁₁
CH$EXACT_MASS: 520.19446
CH$SMILES: CCCCCCC(C1C(C2=C(CC(CC3=C1C(=O)OC3O)C(C4CC=CC(=O)O4)O)C(=O)OC2=O)O)O
CH$IUPAC: InChI=1S/C26H32O11/c1-2-3-4-5-7-15(27)20-18-13(23(31)36-25(18)33)10-12(21(29)16-8-6-9-17(28)35-16)11-14-19(22(20)30)26(34)37-24(14)32/h6,9,12,15-16,20-23,27,29-31H,2-5,7-8,10-11H2,1H3
CH$LINK: CAS 22467-31-8
CH$LINK: PUBCHEM CID:31181
CH$LINK: INCHIKEY XOEFANNJIKAWGX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 28923

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 15.758 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$FOCUSED_ION: BASE_PEAK 519.1877
MS$FOCUSED_ION: PRECURSOR_M/Z 519.1872
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9952376.424805
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$SPLASH: splash10-014i-0002590000-b17db3c59cbc69fd36ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  245.1178 C15H17O3- 1 245.1183 -2.01
  263.0938 C14H15O5- 1 263.0925 4.8
  305.068 C15H13O7- 1 305.0667 4.22
  317.1031 C17H17O6- 1 317.1031 0.12
  359.0769 C18H15O8- 1 359.0772 -0.83
  361.0934 C18H17O8- 1 361.0929 1.44
  369.208 C23H29O4- 1 369.2071 2.32
  413.1977 C24H29O6- 1 413.197 1.77
  429.1906 C24H29O7- 1 429.1919 -2.95
  431.2084 C24H31O7- 1 431.2075 2.03
  447.2039 C24H31O8- 1 447.2024 3.31
  475.1974 C25H31O9- 1 475.1974 0.07
  519.1875 C26H31O11- 1 519.1872 0.68
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  245.1178 4358 23
  263.0938 2482.4 13
  305.068 4374.4 23
  317.1031 14771.8 78
  359.0769 3084.6 16
  361.0934 18555.2 98
  369.208 5717.4 30
  413.1977 7285.4 38
  429.1906 7792.2 41
  431.2084 22839.2 121
  447.2039 13830.4 73
  475.1974 68130.4 361
  519.1875 188176 999
//