ACCESSION: MSBNK-HBM4EU-HB002985
RECORD_TITLE: Fusarenon X; LC-ESI-ITFT; MS2; CE: 30%; 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 30 % (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$CHROMATOGRAPHY: RETENTION_TIME 8.381 min
AC$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 413.1452
MS$FOCUSED_ION: PRECURSOR_M/Z 353.1242
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1958273.571777
MS$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$SPLASH: splash10-000i-0970000000-e1dc990d9813f9440976
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0139 C2H3O2- 1 59.0139 0.07
150.0324 C8H6O3- 1 150.0322 0.91
151.0396 C8H7O3- 1 151.0401 -2.78
168.0425 C8H8O4- 1 168.0428 -2.02
187.0764 C12H11O2- 1 187.0765 -0.05
191.0708 C11H11O3- 1 191.0714 -2.91
199.0763 C13H11O2- 1 199.0765 -0.66
203.0713 C12H11O3- 1 203.0714 -0.41
205.0868 C12H13O3- 1 205.087 -1.06
215.0711 C13H11O3- 1 215.0714 -1.34
217.0868 C13H13O3- 1 217.087 -1.03
233.0824 C13H13O4- 1 233.0819 2.02
245.0815 C14H13O4- 1 245.0819 -1.6
263.0925 C14H15O5- 1 263.0925 -0.05
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
59.0139 7612.1 58
150.0324 10092.6 77
151.0396 4531.4 34
168.0425 12631.9 96
187.0764 130502.7 999
191.0708 3679 28
199.0763 7983.9 61
203.0713 9270.9 70
205.0868 23355.5 178
215.0711 31445.1 240
217.0868 19572 149
233.0824 9341.5 71
245.0815 11996.4 91
263.0925 41409.2 316
//
