ACCESSION: MSBNK-HBM4EU-HB002984
RECORD_TITLE: Fusarenon X; 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 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.449 min
AC$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 413.1456
MS$FOCUSED_ION: PRECURSOR_M/Z 353.1242
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3185116.295898
MS$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$SPLASH: splash10-03dr-0490000000-dd5af3112eebafa86f99
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0138 C2H3O2- 1 59.0139 -1.53
150.0324 C8H6O3- 1 150.0322 1.14
168.0427 C8H8O4- 1 168.0428 -0.91
177.056 C10H9O3- 1 177.0557 1.58
187.0763 C12H11O2- 1 187.0765 -1.06
189.0919 C12H13O2- 1 189.0921 -0.85
191.0717 C11H11O3- 1 191.0714 1.64
199.0762 C13H11O2- 1 199.0765 -1.21
203.0713 C12H11O3- 1 203.0714 -0.1
205.0867 C12H13O3- 1 205.087 -1.34
215.0709 C13H11O3- 1 215.0714 -2.07
217.0869 C13H13O3- 1 217.087 -0.63
219.0657 C12H11O4- 1 219.0663 -2.71
227.0713 C14H11O3- 1 227.0714 -0.22
233.0817 C13H13O4- 1 233.0819 -0.93
245.0816 C14H13O4- 1 245.0819 -1.17
263.0921 C14H15O5- 1 263.0925 -1.67
293.1019 C15H17O6- 1 293.1031 -4.08
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
59.0138 8281.2 66
150.0324 2219.9 17
168.0427 14499.9 115
177.056 3576.4 28
187.0763 111739.7 891
189.0919 4246.7 33
191.0717 4003.5 31
199.0762 5701.3 45
203.0713 10959.7 87
205.0867 48358.2 385
215.0709 18107.4 144
217.0869 12819.3 102
219.0657 3785.3 30
227.0713 5550.9 44
233.0817 19911.2 158
245.0816 22120.9 176
263.0921 125225.2 999
293.1019 8913.5 71
//
