ACCESSION: MSBNK-HBM4EU-HB003530
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.309 min
AC$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 355.1389
MS$FOCUSED_ION: PRECURSOR_M/Z 355.1387
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11139168.93213
MS$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$SPLASH: splash10-002r-0920000000-64f4fe11b6d9cbfaa9f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
99.0437 C5H7O2+ 1 99.0441 -3.38
107.0489 C7H7O+ 1 107.0491 -1.81
109.0645 C7H9O+ 1 109.0648 -2.55
123.0439 C7H7O2+ 1 123.0441 -1.47
125.0595 C7H9O2+ 1 125.0597 -1.28
137.0595 C8H9O2+ 1 137.0597 -1.64
145.0644 C10H9O+ 1 145.0648 -2.87
147.0802 C10H11O+ 1 147.0804 -1.86
149.0593 C9H9O2+ 1 149.0597 -2.69
151.0753 C9H11O2+ 1 151.0754 -0.53
153.0543 C8H9O3+ 1 153.0546 -2.07
159.0801 C11H11O+ 1 159.0804 -2.29
161.0595 C10H9O2+ 1 161.0597 -1.28
161.0957 C11H13O+ 1 161.0961 -2.27
163.0751 C10H11O2+ 1 163.0754 -1.76
165.0909 C10H13O2+ 1 165.091 -0.34
171.0806 C12H11O+ 1 171.0804 0.66
175.075 C11H11O2+ 1 175.0754 -1.95
177.0906 C11H13O2+ 1 177.091 -2.29
185.0954 C13H13O+ 1 185.0961 -3.78
187.075 C12H11O2+ 1 187.0754 -2.11
189.0908 C12H13O2+ 1 189.091 -1.33
191.0696 C11H11O3+ 1 191.0703 -3.47
201.0906 C13H13O2+ 1 201.091 -1.97
203.0705 C12H11O3+ 1 203.0703 1.3
205.0858 C12H13O3+ 1 205.0859 -0.65
211.0752 C14H11O2+ 1 211.0754 -0.91
213.0905 C14H13O2+ 1 213.091 -2.52
217.086 C13H13O3+ 1 217.0859 0.34
219.1016 C13H15O3+ 1 219.1016 -0.01
229.0857 C14H13O3+ 1 229.0859 -0.79
247.0963 C14H15O4+ 1 247.0965 -0.71
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
99.0437 3565.3 29
107.0489 4777.8 39
109.0645 10897.3 90
123.0439 12603.5 104
125.0595 11722.4 97
137.0595 117058.4 969
145.0644 8198.3 67
147.0802 31994 264
149.0593 13208.2 109
151.0753 4933.4 40
153.0543 7125 59
159.0801 47716.7 395
161.0595 16263.7 134
161.0957 11192.4 92
163.0751 22508.2 186
165.0909 13544.3 112
171.0806 10493 86
175.075 120641.5 999
177.0906 23777.3 196
185.0954 10883.3 90
187.075 29672.2 245
189.0908 24679.2 204
191.0696 11222.2 92
201.0906 48628.1 402
203.0705 2370.1 19
205.0858 26494.9 219
211.0752 13535.2 112
213.0905 5438.2 45
217.086 9525.7 78
219.1016 3180.6 26
229.0857 23051.5 190
247.0963 3990.4 33
//