ACCESSION: MSBNK-HBM4EU-HB002981
RECORD_TITLE: Fusarenon X; LC-ESI-ITFT; MS2; CE: 15%; 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 15 % (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$SPLASH: splash10-03di-0190000000-409a6d715e24a4c3c743
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0138 C2H3O2- 1 59.0139 -1.09
150.0329 C8H6O3- 1 150.0322 4.27
165.0564 C9H9O3- 1 165.0557 4.33
168.0426 C8H8O4- 1 168.0428 -1.02
187.0762 C12H11O2- 1 187.0765 -1.6
203.0723 C12H11O3- 1 203.0714 4.4
205.087 C12H13O3- 1 205.087 0.06
215.0709 C13H11O3- 1 215.0714 -2.12
217.0871 C13H13O3- 1 217.087 0.51
233.0819 C13H13O4- 1 233.0819 -0.27
245.0812 C14H13O4- 1 245.0819 -2.97
263.0922 C14H15O5- 1 263.0925 -1.1
293.1024 C15H17O6- 1 293.1031 -2.42
305.1032 C16H17O6- 1 305.1031 0.42
323.1142 C16H19O7- 1 323.1136 1.62
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
59.0138 5561.2 58
150.0329 2357 24
165.0564 4468.4 47
168.0426 4185.7 44
187.0762 19290.6 203
203.0723 4574.7 48
205.087 18039.9 190
215.0709 11924.1 125
217.0871 3296.7 34
233.0819 8094.7 85
245.0812 12456.5 131
263.0922 94581.7 999
293.1024 15585.1 164
305.1032 6292.8 66
323.1142 10224.9 107
//
