ACCESSION: MSBNK-HBM4EU-HB003215
RECORD_TITLE: Rubratoxin A; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 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$SPLASH: splash10-02ai-0179500000-36f44b3665aa61ff02c1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.014 C2H3O2- 1 59.0139 2.82
  65.0398 C5H5- 1 65.0397 1.79
  127.113 C8H15O- 1 127.1128 1.66
  145.0659 C10H9O- 1 145.0659 -0.14
  167.108 C10H15O2- 1 167.1078 1.3
  175.0765 C11H11O2- 1 175.0765 0.33
  185.0971 C13H13O- 1 185.0972 -0.75
  209.1175 C12H17O3- 1 209.1183 -3.93
  211.1129 C15H15O- 1 211.1128 0.08
  213.0921 C14H13O2- 1 213.0921 0.07
  227.1079 C15H15O2- 1 227.1078 0.69
  229.0878 C14H13O3- 1 229.087 3.47
  229.1232 C15H17O2- 1 229.1234 -0.83
  245.1179 C15H17O3- 1 245.1183 -1.76
  255.1033 C16H15O3- 1 255.1027 2.62
  259.098 C15H15O4- 1 259.0976 1.56
  263.0923 C14H15O5- 1 263.0925 -0.89
  271.0977 C16H15O4- 1 271.0976 0.42
  273.1135 C16H17O4- 1 273.1132 0.8
  275.0933 C15H15O5- 1 275.0925 2.87
  281.1913 C20H25O- 1 281.1911 0.83
  289.1076 C16H17O5- 1 289.1081 -1.85
  297.1856 C20H25O2- 1 297.186 -1.23
  297.2233 C21H29O- 1 297.2224 3.05
  299.2011 C20H27O2- 1 299.2017 -1.95
  301.1436 C18H21O4- 1 301.1445 -3.2
  303.087 C16H15O6- 1 303.0874 -1.32
  305.0659 C15H13O7- 1 305.0667 -2.59
  307.1693 C21H23O2- 1 307.1704 -3.31
  307.2064 C22H27O- 1 307.2067 -1.16
  309.1857 C21H25O2- 1 309.186 -0.83
  317.1031 C17H17O6- 1 317.1031 0.02
  323.2023 C22H27O2- 1 323.2017 1.88
  325.2175 C22H29O2- 1 325.2173 0.68
  333.0965 C17H17O7- 1 333.098 -4.44
  341.2108 C22H29O3- 1 341.2122 -4.06
  343.2277 C22H31O3- 1 343.2279 -0.41
  346.1063 C18H18O7- 1 346.1058 1.4
  351.1604 C22H23O4- 1 351.1602 0.71
  359.0775 C18H15O8- 1 359.0772 0.7
  367.1917 C23H27O4- 1 367.1915 0.6
  369.2068 C23H29O4- 1 369.2071 -0.9
  385.2026 C23H29O5- 1 385.202 1.39
  395.1921 C17H31O10- 1 395.1923 -0.46
  401.1975 C23H29O6- 1 401.197 1.33
  403.2138 C23H31O6- 1 403.2126 2.95
  411.183 C24H27O6- 1 411.1813 4.21
  413.1953 C24H29O6- 1 413.197 -4.14
  429.193 C24H29O7- 1 429.1919 2.6
  431.2083 C24H31O7- 1 431.2075 1.68
  447.2019 C24H31O8- 1 447.2024 -1.2
  475.1971 C25H31O9- 1 475.1974 -0.58
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  59.014 5236 114
  65.0398 5439.4 119
  127.113 8836.9 193
  145.0659 4244 93
  167.108 3117.4 68
  175.0765 3181.9 69
  185.0971 5680.2 124
  209.1175 9093.2 199
  211.1129 16320.1 358
  213.0921 8476.2 186
  227.1079 7497.4 164
  229.0878 4297.5 94
  229.1232 9849.4 216
  245.1179 11201.8 245
  255.1033 7693.5 168
  259.098 11919.5 261
  263.0923 3739 82
  271.0977 5232.7 114
  273.1135 9767.2 214
  275.0933 4052.1 88
  281.1913 16269.8 357
  289.1076 7120 156
  297.1856 4524.4 99
  297.2233 3998.2 87
  299.2011 5318.6 116
  301.1436 5287.6 116
  303.087 5811.5 127
  305.0659 4959.2 108
  307.1693 6770.3 148
  307.2064 14376 315
  309.1857 8097 177
  317.1031 23155.7 508
  323.2023 10137.8 222
  325.2175 11667.5 256
  333.0965 3377.2 74
  341.2108 8695 190
  343.2277 2331.4 51
  346.1063 4870.9 106
  351.1604 6621.3 145
  359.0775 10842.8 237
  367.1917 10518.5 230
  369.2068 13294.2 291
  385.2026 14039 308
  395.1921 2163.7 47
  401.1975 4247.6 93
  403.2138 3779.2 82
  411.183 2117.4 46
  413.1953 15353.3 336
  429.193 12723.9 279
  431.2083 45514.4 999
  447.2019 4009.5 88
  475.1971 14892 326
//