ACCESSION: MSBNK-HBM4EU-HB003214
RECORD_TITLE: Rubratoxin A; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 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$SPLASH: splash10-00o0-0059800000-7631cb27f99294d5e4f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0139 C2H3O2- 1 59.0139 1.07
  65.0398 C5H5- 1 65.0397 1.44
  127.1124 C8H15O- 1 127.1128 -3.5
  145.0661 C10H9O- 1 145.0659 1.23
  167.1078 C10H15O2- 1 167.1078 0.11
  175.0768 C11H11O2- 1 175.0765 1.81
  185.098 C13H13O- 1 185.0972 4.12
  209.1179 C12H17O3- 1 209.1183 -1.96
  211.1125 C15H15O- 1 211.1128 -1.43
  213.0914 C14H13O2- 1 213.0921 -3.15
  227.1076 C15H15O2- 1 227.1078 -0.65
  229.1233 C15H17O2- 1 229.1234 -0.49
  245.1191 C15H17O3- 1 245.1183 3.16
  255.1025 C16H15O3- 1 255.1027 -0.79
  259.0974 C15H15O4- 1 259.0976 -0.67
  271.0985 C16H15O4- 1 271.0976 3.24
  273.1136 C16H17O4- 1 273.1132 1.25
  275.0915 C15H15O5- 1 275.0925 -3.57
  281.1907 C20H25O- 1 281.1911 -1.23
  289.1082 C16H17O5- 1 289.1081 0.16
  297.1871 C20H25O2- 1 297.186 3.6
  297.2226 C21H29O- 1 297.2224 0.59
  299.2021 C20H27O2- 1 299.2017 1.62
  301.1458 C18H21O4- 1 301.1445 4.09
  303.0877 C16H15O6- 1 303.0874 1
  305.0677 C15H13O7- 1 305.0667 3.42
  307.1696 C21H23O2- 1 307.1704 -2.32
  307.2063 C22H27O- 1 307.2067 -1.45
  309.1848 C21H25O2- 1 309.186 -3.89
  317.1027 C17H17O6- 1 317.1031 -1.23
  323.2014 C22H27O2- 1 323.2017 -0.76
  325.2177 C22H29O2- 1 325.2173 1.34
  333.0989 C17H17O7- 1 333.098 2.7
  341.2132 C22H29O3- 1 341.2122 3.01
  343.2284 C22H31O3- 1 343.2279 1.46
  346.1072 C18H18O7- 1 346.1058 4.13
  351.1609 C22H23O4- 1 351.1602 1.93
  359.078 C18H15O8- 1 359.0772 2.15
  361.0941 C18H17O8- 1 361.0929 3.47
  367.1925 C23H27O4- 1 367.1915 2.68
  369.2078 C23H29O4- 1 369.2071 1.74
  385.2019 C23H29O5- 1 385.202 -0.36
  401.1965 C23H29O6- 1 401.197 -1.11
  403.2135 C23H31O6- 1 403.2126 2.19
  413.1983 C24H29O6- 1 413.197 3.32
  429.1922 C24H29O7- 1 429.1919 0.82
  431.2082 C24H31O7- 1 431.2075 1.61
  447.203 C24H31O8- 1 447.2024 1.26
  475.1982 C25H31O9- 1 475.1974 1.86
  519.1873 C26H31O11- 1 519.1872 0.21
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  59.0139 4062.5 59
  65.0398 3297 47
  127.1124 4451.6 64
  145.0661 3896.2 56
  167.1078 3309.7 48
  175.0768 2500.5 36
  185.098 4892.2 71
  209.1179 4210.6 61
  211.1125 15026.9 218
  213.0914 4613 67
  227.1076 6065.3 88
  229.1233 9921.2 144
  245.1191 9686.8 140
  255.1025 8292.7 120
  259.0974 6314.1 91
  271.0985 4591.5 66
  273.1136 13107.4 190
  275.0915 3118.1 45
  281.1907 19011.7 276
  289.1082 9353.9 136
  297.1871 3676.9 53
  297.2226 3514.7 51
  299.2021 6523.5 94
  301.1458 2603.7 37
  303.0877 5889.3 85
  305.0677 6771.6 98
  307.1696 4523.7 65
  307.2063 16582.5 241
  309.1848 7450.5 108
  317.1027 29273.5 425
  323.2014 11104.8 161
  325.2177 14018.6 203
  333.0989 6526.1 94
  341.2132 7605.6 110
  343.2284 6145.1 89
  346.1072 3273.9 47
  351.1609 7390 107
  359.078 14287.5 207
  361.0941 5692 82
  367.1925 8490.7 123
  369.2078 20278.3 295
  385.2019 17627.3 256
  401.1965 3847.7 55
  403.2135 4480.7 65
  413.1983 18368.6 267
  429.1922 24451.3 355
  431.2082 68658.6 999
  447.203 13843.2 201
  475.1982 56952.3 828
  519.1873 10241.3 149
//