ACCESSION: MSBNK-HBM4EU-HB004041
RECORD_TITLE: Fusarenon X; LC-ESI-ITFT; MS2; CE: 40%; 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 1500
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 40 % (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$CHROMATOGRAPHY: RETENTION_TIME 8.411 min
AC$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 355.1384
MS$FOCUSED_ION: PRECURSOR_M/Z 355.1387
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12422497.94141
MS$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$SPLASH: splash10-004j-0491000000-f6ee3acaf12e2678f0e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
99.0438 C5H7O2+ 1 99.0441 -2.58
123.0441 C7H7O2+ 1 123.0441 0.26
137.0595 C8H9O2+ 1 137.0597 -1.6
147.0802 C10H11O+ 1 147.0804 -1.75
153.054 C8H9O3+ 1 153.0546 -4.38
159.08 C11H11O+ 1 159.0804 -2.87
161.0591 C10H9O2+ 1 161.0597 -3.73
163.0752 C10H11O2+ 1 163.0754 -0.89
165.0906 C10H13O2+ 1 165.091 -2.38
171.0812 C12H11O+ 1 171.0804 4.56
173.0964 C12H13O+ 1 173.0961 1.61
175.0751 C11H11O2+ 1 175.0754 -1.7
177.0541 C10H9O3+ 1 177.0546 -3.12
177.0906 C11H13O2+ 1 177.091 -2.05
187.0747 C12H11O2+ 1 187.0754 -3.71
189.0909 C12H13O2+ 1 189.091 -0.8
191.0702 C11H11O3+ 1 191.0703 -0.46
193.0855 C11H13O3+ 1 193.0859 -2.25
199.0751 C13H11O2+ 1 199.0754 -1.04
201.0906 C13H13O2+ 1 201.091 -2.02
203.1065 C13H15O2+ 1 203.1067 -0.82
205.0856 C12H13O3+ 1 205.0859 -1.61
213.0905 C14H13O2+ 1 213.091 -2.5
217.0857 C13H13O3+ 1 217.0859 -0.84
219.1007 C13H15O3+ 1 219.1016 -3.92
229.0855 C14H13O3+ 1 229.0859 -1.74
231.1011 C14H15O3+ 1 231.1016 -2.07
233.0798 C13H13O4+ 1 233.0808 -4.32
241.0856 C15H13O3+ 1 241.0859 -1.17
247.0959 C14H15O4+ 1 247.0965 -2.2
259.0961 C15H15O4+ 1 259.0965 -1.62
277.1067 C15H17O5+ 1 277.1071 -1.23
337.1277 C17H21O7+ 1 337.1282 -1.5
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
99.0438 3928.5 30
123.0441 3982.4 31
137.0595 42969.4 338
147.0802 5452.8 42
153.054 5397.5 42
159.08 2941.8 23
161.0591 7721.6 60
163.0752 11733.2 92
165.0906 13379.9 105
171.0812 5016.8 39
173.0964 3435.1 27
175.0751 68061.6 536
177.0541 1971.9 15
177.0906 23860.3 187
187.0747 5214.8 41
189.0909 19109.4 150
191.0702 9198.1 72
193.0855 14932.2 117
199.0751 4195.6 33
201.0906 27868.5 219
203.1065 7720.2 60
205.0856 60989.9 480
213.0905 11898 93
217.0857 33636.1 264
219.1007 16112.5 126
229.0855 76567.8 603
231.1011 28611.4 225
233.0798 3034 23
241.0856 7822.9 61
247.0959 126835.5 999
259.0961 52131.1 410
277.1067 91948.5 724
337.1277 68949.6 543
//
