ACCESSION: MSBNK-HBM4EU-HB004043
RECORD_TITLE: Fusarenon X; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-004r-0930000000-1db0eb6fccbd9688e4e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  99.0436 C5H7O2+ 1 99.0441 -4.58
  107.0488 C7H7O+ 1 107.0491 -3.59
  109.0646 C7H9O+ 1 109.0648 -1.7
  119.0851 C9H11+ 1 119.0855 -3.91
  123.0438 C7H7O2+ 1 123.0441 -2.22
  125.0594 C7H9O2+ 1 125.0597 -2.83
  131.0856 C10H11+ 1 131.0855 0.25
  137.0594 C8H9O2+ 1 137.0597 -2.27
  141.0545 C7H9O3+ 1 141.0546 -1.11
  145.1006 C11H13+ 1 145.1012 -3.72
  147.08 C10H11O+ 1 147.0804 -2.89
  149.0593 C9H9O2+ 1 149.0597 -2.81
  151.0746 C9H11O2+ 1 151.0754 -4.84
  153.0544 C8H9O3+ 1 153.0546 -1.49
  155.0854 C12H11+ 1 155.0855 -0.62
  157.1009 C12H13+ 1 157.1012 -1.56
  159.0799 C11H11O+ 1 159.0804 -3.15
  161.0594 C10H9O2+ 1 161.0597 -1.74
  161.0958 C11H13O+ 1 161.0961 -1.7
  163.0749 C10H11O2+ 1 163.0754 -2.67
  165.0906 C10H13O2+ 1 165.091 -2.57
  171.0807 C12H11O+ 1 171.0804 1.7
  173.0957 C12H13O+ 1 173.0961 -2.35
  175.0748 C11H11O2+ 1 175.0754 -3.01
  177.0545 C10H9O3+ 1 177.0546 -0.54
  177.0904 C11H13O2+ 1 177.091 -3.26
  179.0698 C10H11O3+ 1 179.0703 -2.61
  185.0954 C13H13O+ 1 185.0961 -3.83
  187.075 C12H11O2+ 1 187.0754 -1.67
  188.0826 C12H12O2+ 1 188.0832 -2.86
  189.0905 C12H13O2+ 1 189.091 -2.74
  191.07 C11H11O3+ 1 191.0703 -1.66
  191.1061 C12H15O2+ 1 191.1067 -3.06
  199.0757 C13H11O2+ 1 199.0754 1.95
  201.0906 C13H13O2+ 1 201.091 -1.95
  203.1067 C13H15O2+ 1 203.1067 0.08
  205.0855 C12H13O3+ 1 205.0859 -2.05
  211.0751 C14H11O2+ 1 211.0754 -1.21
  213.0903 C14H13O2+ 1 213.091 -3.36
  214.0616 C13H10O3+ 1 214.0624 -3.96
  217.0854 C13H13O3+ 1 217.0859 -2.25
  219.1017 C13H15O3+ 1 219.1016 0.61
  229.0853 C14H13O3+ 1 229.0859 -2.68
  231.1009 C14H15O3+ 1 231.1016 -2.8
  235.0966 C13H15O4+ 1 235.0965 0.31
  247.0956 C14H15O4+ 1 247.0965 -3.5
  259.0954 C15H15O4+ 1 259.0965 -4.33
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  99.0436 6109 51
  107.0488 5574.8 46
  109.0646 6790.6 56
  119.0851 11702.9 97
  123.0438 11228.3 93
  125.0594 19361 161
  131.0856 9981.1 83
  137.0594 119427.6 999
  141.0545 5759.3 48
  145.1006 9035.9 75
  147.08 29108.5 243
  149.0593 12762.3 106
  151.0746 5313.8 44
  153.0544 10334.4 86
  155.0854 5508.7 46
  157.1009 5987.7 50
  159.0799 38129.1 318
  161.0594 13645.8 114
  161.0958 9606.8 80
  163.0749 30637 256
  165.0906 34055.8 284
  171.0807 10778.6 90
  173.0957 24910.2 208
  175.0748 118366.2 990
  177.0545 4605.5 38
  177.0904 38175.5 319
  179.0698 5721.5 47
  185.0954 11796.2 98
  187.075 26915.6 225
  188.0826 5303.8 44
  189.0905 31591.4 264
  191.07 17709.2 148
  191.1061 4546.1 38
  199.0757 10293.6 86
  201.0906 73663.9 616
  203.1067 6218.4 52
  205.0855 53618.9 448
  211.0751 16401.7 137
  213.0903 16037.7 134
  214.0616 7666.9 64
  217.0854 24516.3 205
  219.1017 7113.4 59
  229.0853 60723.5 507
  231.1009 6900.3 57
  235.0966 2301.9 19
  247.0956 17829.3 149
  259.0954 4336.7 36
//