ACCESSION: MSBNK-HBM4EU-HB003213
RECORD_TITLE: Rubratoxin A; LC-ESI-ITFT; MS2; CE: 40%; 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 40 % (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$SPLASH: splash10-00or-0024920000-6e66a4d1563c8e52e2ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
175.0758 C11H11O2- 1 175.0765 -3.59
211.1129 C15H15O- 1 211.1128 0.08
229.0867 C14H13O3- 1 229.087 -1.19
229.1235 C15H17O2- 1 229.1234 0.37
245.1187 C15H17O3- 1 245.1183 1.66
263.0932 C14H15O5- 1 263.0925 2.71
273.1131 C16H17O4- 1 273.1132 -0.54
281.1915 C20H25O- 1 281.1911 1.37
289.1077 C16H17O5- 1 289.1081 -1.42
303.0886 C16H15O6- 1 303.0874 3.92
305.067 C15H13O7- 1 305.0667 1.12
307.2063 C22H27O- 1 307.2067 -1.55
317.1029 C17H17O6- 1 317.1031 -0.46
323.2025 C22H27O2- 1 323.2017 2.73
325.2179 C22H29O2- 1 325.2173 1.9
333.0991 C17H17O7- 1 333.098 3.44
343.229 C22H31O3- 1 343.2279 3.23
359.0762 C18H15O8- 1 359.0772 -2.78
369.207 C23H29O4- 1 369.2071 -0.4
385.202 C23H29O5- 1 385.202 -0.04
395.1914 C17H31O10- 1 395.1923 -2.08
403.2138 C23H31O6- 1 403.2126 3.02
411.1823 C24H27O6- 1 411.1813 2.5
413.1977 C24H29O6- 1 413.197 1.7
429.1914 C24H29O7- 1 429.1919 -1.03
431.2077 C24H31O7- 1 431.2075 0.33
447.2028 C24H31O8- 1 447.2024 0.71
475.1971 C25H31O9- 1 475.1974 -0.51
519.1875 C26H31O11- 1 519.1872 0.68
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
175.0758 4279.6 41
211.1129 4851.6 47
229.0867 2908.3 28
229.1235 4769.4 46
245.1187 10118.1 98
263.0932 3972.1 38
273.1131 9301.5 90
281.1915 9620.5 93
289.1077 7849 76
303.0886 3708.5 35
305.067 6726.2 65
307.2063 9364.3 90
317.1029 25227.4 244
323.2025 5594.2 54
325.2179 9802.3 94
333.0991 3999.2 38
343.229 4009.8 38
359.0762 10125.9 98
369.207 17383.3 168
385.202 12446.8 120
395.1914 2616.2 25
403.2138 2148.3 20
411.1823 7870.1 76
413.1977 15135.4 146
429.1914 24775.9 240
431.2077 53881.1 522
447.2028 20071.7 194
475.1971 103089.4 999
519.1875 66450.3 643
//
