ACCESSION: MSBNK-HBM4EU-HB004042
RECORD_TITLE: Fusarenon X; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-004i-0960000000-f9e82e345fdbaba09fcf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  99.0438 C5H7O2+ 1 99.0441 -2.34
  107.049 C7H7O+ 1 107.0491 -1.16
  109.0643 C7H9O+ 1 109.0648 -4.36
  119.0852 C9H11+ 1 119.0855 -2.88
  123.0438 C7H7O2+ 1 123.0441 -2.15
  125.0596 C7H9O2+ 1 125.0597 -0.94
  131.0857 C10H11+ 1 131.0855 1.64
  137.0593 C8H9O2+ 1 137.0597 -2.6
  141.0543 C7H9O3+ 1 141.0546 -2.51
  145.1006 C11H13+ 1 145.1012 -4.14
  147.08 C10H11O+ 1 147.0804 -2.68
  149.0595 C9H9O2+ 1 149.0597 -1.58
  151.0756 C9H11O2+ 1 151.0754 1.93
  153.0546 C8H9O3+ 1 153.0546 -0.39
  155.0858 C12H11+ 1 155.0855 2.03
  157.1014 C12H13+ 1 157.1012 1.16
  159.08 C11H11O+ 1 159.0804 -2.77
  161.0594 C10H9O2+ 1 161.0597 -1.83
  161.096 C11H13O+ 1 161.0961 -0.28
  163.075 C10H11O2+ 1 163.0754 -2.3
  165.0906 C10H13O2+ 1 165.091 -2.48
  171.0804 C12H11O+ 1 171.0804 -0.26
  173.0957 C12H13O+ 1 173.0961 -2.35
  175.0748 C11H11O2+ 1 175.0754 -2.92
  177.0905 C11H13O2+ 1 177.091 -2.91
  179.0698 C10H11O3+ 1 179.0703 -2.36
  185.0955 C13H13O+ 1 185.0961 -3.09
  187.0751 C12H11O2+ 1 187.0754 -1.43
  188.0826 C12H12O2+ 1 188.0832 -3.35
  189.0906 C12H13O2+ 1 189.091 -1.93
  191.0698 C11H11O3+ 1 191.0703 -2.38
  191.1063 C12H15O2+ 1 191.1067 -2.03
  193.0855 C11H13O3+ 1 193.0859 -2.18
  199.0751 C13H11O2+ 1 199.0754 -1.11
  201.0906 C13H13O2+ 1 201.091 -2.1
  203.1061 C13H15O2+ 1 203.1067 -2.7
  205.0853 C12H13O3+ 1 205.0859 -2.95
  211.0751 C14H11O2+ 1 211.0754 -1.07
  213.0906 C14H13O2+ 1 213.091 -1.72
  214.0632 C13H10O3+ 1 214.0624 3.53
  217.0853 C13H13O3+ 1 217.0859 -2.88
  219.101 C13H15O3+ 1 219.1016 -2.8
  229.0853 C14H13O3+ 1 229.0859 -2.88
  231.1011 C14H15O3+ 1 231.1016 -2.07
  233.0802 C13H13O4+ 1 233.0808 -2.62
  235.0963 C13H15O4+ 1 235.0965 -0.59
  241.0849 C15H13O3+ 1 241.0859 -4.27
  247.0956 C14H15O4+ 1 247.0965 -3.62
  259.0962 C15H15O4+ 1 259.0965 -1.27
  277.1072 C15H17O5+ 1 277.1071 0.53
  337.1279 C17H21O7+ 1 337.1282 -0.78
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  99.0438 7562.5 57
  107.049 3864.3 29
  109.0643 7445.2 56
  119.0852 4208.9 31
  123.0438 14409.6 109
  125.0596 11379.2 86
  131.0857 4467.6 33
  137.0593 111725.3 848
  141.0543 4314.6 32
  145.1006 3825.8 29
  147.08 25106.9 190
  149.0595 11182 84
  151.0756 3080.5 23
  153.0546 10460.9 79
  155.0858 2591.2 19
  157.1014 4759.7 36
  159.08 25770 195
  161.0594 14642.8 111
  161.096 5521.8 41
  163.075 30183.4 229
  165.0906 46387.9 352
  171.0804 5552.7 42
  173.0957 17610.1 133
  175.0748 131541 999
  177.0905 60329.8 458
  179.0698 9104 69
  185.0955 15260.4 115
  187.0751 24113.8 183
  188.0826 2933.3 22
  189.0906 34207.3 259
  191.0698 24691 187
  191.1063 5555.8 42
  193.0855 11695.1 88
  199.0751 8787.7 66
  201.0906 70852 538
  203.1061 9476.5 71
  205.0853 82654.1 627
  211.0751 11283.4 85
  213.0906 21327.3 161
  214.0632 3569.6 27
  217.0853 41442.4 314
  219.101 21948.2 166
  229.0853 115768.3 879
  231.1011 14226.3 108
  233.0802 2022.4 15
  235.0963 2901.8 22
  241.0849 5987.1 45
  247.0956 62281.5 473
  259.0962 15598 118
  277.1072 10940.5 83
  337.1279 6215.2 47
//