ACCESSION: MSBNK-HBM4EU-HB002983
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.381 min
AC$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$SPLASH: splash10-03dr-0390000000-94421db60840ba20074e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0139 C2H3O2- 1 59.0139 0.91
151.0401 C8H7O3- 1 151.0401 0.15
165.0555 C9H9O3- 1 165.0557 -1.5
168.0427 C8H8O4- 1 168.0428 -0.93
187.0764 C12H11O2- 1 187.0765 -0.13
191.0711 C11H11O3- 1 191.0714 -1.23
199.0768 C13H11O2- 1 199.0765 1.79
203.0709 C12H11O3- 1 203.0714 -2.14
205.0871 C12H13O3- 1 205.087 0.28
215.071 C13H11O3- 1 215.0714 -1.48
217.0877 C13H13O3- 1 217.087 3.04
233.0821 C13H13O4- 1 233.0819 0.51
245.0816 C14H13O4- 1 245.0819 -1.23
263.0924 C14H15O5- 1 263.0925 -0.4
293.1026 C15H17O6- 1 293.1031 -1.69
305.1034 C16H17O6- 1 305.1031 1.12
323.1134 C16H19O7- 1 323.1136 -0.74
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
59.0139 10607.6 76
151.0401 2450.1 17
165.0555 4769.3 34
168.0427 11704 83
187.0764 76196.5 546
191.0711 2737.8 19
199.0768 3214.1 23
203.0709 7940.2 56
205.0871 47707 342
215.071 15965.5 114
217.0877 7595.5 54
233.0821 16160.6 115
245.0816 25688.6 184
263.0924 139245.4 999
293.1026 16694.1 119
305.1034 4583.1 32
323.1134 3300.5 23
//
