MassBank MassBank Search Contents Download

MassBank Record: MSBNK-HBM4EU-HB003528

Fusarenon X; LC-ESI-ITFT; MS2; CE: 15%; R=7500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-HBM4EU-HB003528
RECORD_TITLE: Fusarenon X; LC-ESI-ITFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-004i-0690000000-7aa2c2b12b40b1c17baa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  99.044 C5H7O2+ 1 99.0441 -0.14
  107.0494 C7H7O+ 1 107.0491 2.68
  109.0647 C7H9O+ 1 109.0648 -0.87
  123.0436 C7H7O2+ 1 123.0441 -3.51
  125.06 C7H9O2+ 1 125.0597 2.2
  137.0595 C8H9O2+ 1 137.0597 -1.75
  145.0642 C10H9O+ 1 145.0648 -4.34
  147.08 C10H11O+ 1 147.0804 -2.79
  149.0598 C9H9O2+ 1 149.0597 0.49
  151.0751 C9H11O2+ 1 151.0754 -1.64
  153.0546 C8H9O3+ 1 153.0546 -0.27
  159.0802 C11H11O+ 1 159.0804 -1.52
  161.059 C10H9O2+ 1 161.0597 -4.21
  161.0962 C11H13O+ 1 161.0961 0.57
  163.0751 C10H11O2+ 1 163.0754 -1.48
  165.0907 C10H13O2+ 1 165.091 -2.01
  171.0803 C12H11O+ 1 171.0804 -0.94
  175.075 C11H11O2+ 1 175.0754 -1.86
  177.0907 C11H13O2+ 1 177.091 -1.51
  179.07 C10H11O3+ 1 179.0703 -1.56
  185.0961 C13H13O+ 1 185.0961 0.18
  187.0755 C12H11O2+ 1 187.0754 0.58
  189.0907 C12H13O2+ 1 189.091 -1.65
  191.07 C11H11O3+ 1 191.0703 -1.24
  193.0856 C11H13O3+ 1 193.0859 -1.42
  201.0907 C13H13O2+ 1 201.091 -1.52
  203.0702 C12H11O3+ 1 203.0703 -0.5
  203.1067 C13H15O2+ 1 203.1067 0.06
  205.0856 C12H13O3+ 1 205.0859 -1.62
  211.0748 C14H11O2+ 1 211.0754 -2.57
  213.0906 C14H13O2+ 1 213.091 -1.88
  217.0857 C13H13O3+ 1 217.0859 -1.13
  219.1009 C13H15O3+ 1 219.1016 -2.86
  223.0967 C12H15O4+ 1 223.0965 0.87
  229.0856 C14H13O3+ 1 229.0859 -1.46
  231.1015 C14H15O3+ 1 231.1016 -0.11
  235.0967 C13H15O4+ 1 235.0965 0.74
  247.0959 C14H15O4+ 1 247.0965 -2.44
  249.1122 C14H17O4+ 1 249.1121 0.11
  259.096 C15H15O4+ 1 259.0965 -1.74
  277.1065 C15H17O5+ 1 277.1071 -2.11
  295.1176 C15H19O6+ 1 295.1176 -0.12
  337.1277 C17H21O7+ 1 337.1282 -1.49
  355.1375 C17H23O8+ 1 355.1387 -3.52
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  99.044 8629.8 69
  107.0494 2398.5 19
  109.0647 3842.5 30
  123.0436 6112.3 48
  125.06 9488.2 76
  137.0595 83736.3 670
  145.0642 1459.8 11
  147.08 13619.2 109
  149.0598 5988.1 47
  151.0751 2556.1 20
  153.0546 8246 66
  159.0802 10920.5 87
  161.059 13371.6 107
  161.0962 4762.4 38
  163.0751 20993 168
  165.0907 36795 294
  171.0803 5904 47
  175.075 108128.2 866
  177.0907 46852 375
  179.07 6253.1 50
  185.0961 10508.8 84
  187.0755 10176.5 81
  189.0907 26013.2 208
  191.07 23914.8 191
  193.0856 16578.1 132
  201.0907 50729.9 406
  203.0702 3268.7 26
  203.1067 11010.8 88
  205.0856 99137.1 794
  211.0748 3678 29
  213.0906 22665.1 181
  217.0857 41720.3 334
  219.1009 21594.7 173
  223.0967 6421.9 51
  229.0856 121930.7 977
  231.1015 27333.3 219
  235.0967 7420.3 59
  247.0959 124674.9 999
  249.1122 5250.2 42
  259.096 39811.4 319
  277.1065 45337.1 363
  295.1176 17382.3 139
  337.1277 25464.6 204
  355.1375 18978.7 152
//

system version 2.2.5
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo