ACCESSION: MSBNK-HBM4EU-HB003529
RECORD_TITLE: Fusarenon X; LC-ESI-ITFT; MS2; CE: 20%; 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 15
CH$NAME: Fusarenon X
CH$NAME: [3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2`-oxirane]-11-yl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H22O8
CH$EXACT_MASS: 354.1315
CH$SMILES: CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)CO
CH$IUPAC: InChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3
CH$LINK: CAS
23255-69-8
CH$LINK: PUBCHEM
CID:520035
CH$LINK: INCHIKEY
XGCUCFKWVIWWNW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
453609
AC$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 20 % (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$CHROMATOGRAPHY: RETENTION_TIME 8.309 min
AC$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 355.1389
MS$FOCUSED_ION: PRECURSOR_M/Z 355.1387
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11139168.93213
MS$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$SPLASH: splash10-0a4i-0279000000-d0369086deb58cebfe7b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
137.0593 C8H9O2+ 1 137.0597 -2.76
147.0802 C10H11O+ 1 147.0804 -1.86
161.0954 C11H13O+ 1 161.0961 -4.07
163.075 C10H11O2+ 1 163.0754 -2.04
165.0907 C10H13O2+ 1 165.091 -2.1
171.0798 C12H11O+ 1 171.0804 -3.53
175.075 C11H11O2+ 1 175.0754 -1.95
177.0905 C11H13O2+ 1 177.091 -2.8
179.0701 C10H11O3+ 1 179.0703 -0.88
189.0906 C12H13O2+ 1 189.091 -2.3
191.0704 C11H11O3+ 1 191.0703 0.92
193.0856 C11H13O3+ 1 193.0859 -1.9
201.0909 C13H13O2+ 1 201.091 -0.3
203.1069 C13H15O2+ 1 203.1067 1.18
205.0855 C12H13O3+ 1 205.0859 -2.29
213.0902 C14H13O2+ 1 213.091 -3.67
217.0858 C13H13O3+ 1 217.0859 -0.5
219.1011 C13H15O3+ 1 219.1016 -2.17
223.0964 C12H15O4+ 1 223.0965 -0.57
229.0854 C14H13O3+ 1 229.0859 -2.06
231.1015 C14H15O3+ 1 231.1016 -0.18
235.0958 C13H15O4+ 1 235.0965 -2.96
247.0959 C14H15O4+ 1 247.0965 -2.56
249.1116 C14H17O4+ 1 249.1121 -2.16
259.0961 C15H15O4+ 1 259.0965 -1.62
277.1066 C15H17O5+ 1 277.1071 -1.56
295.1173 C15H19O6+ 1 295.1176 -1.05
337.1277 C17H21O7+ 1 337.1282 -1.31
355.1382 C17H23O8+ 1 355.1387 -1.46
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
137.0593 20719.4 50
147.0802 3219 7
161.0954 2020.1 4
163.075 8331.4 20
165.0907 5248.7 12
171.0798 5286.9 12
175.075 33474 81
177.0905 11049.1 26
179.0701 2375 5
189.0906 8826.8 21
191.0704 5871.1 14
193.0856 8334.8 20
201.0909 14558.6 35
203.1069 4291 10
205.0855 27315.3 66
213.0902 6475.7 15
217.0858 21002.2 51
219.1011 9453.2 23
223.0964 3582.2 8
229.0854 37233.3 90
231.1015 17342.3 42
235.0958 2841.6 6
247.0959 72918.9 177
249.1116 2384.6 5
259.0961 45550.8 110
277.1066 71921.6 175
295.1173 56232.2 136
337.1277 83572.9 203
355.1382 410095 999
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