ACCESSION: MSBNK-HBM4EU-HB003255
RECORD_TITLE: Viridicatumtoxin; 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 84

CH$NAME: Viridicatumtoxin
CH$NAME: (8,8`-Bi-1H-naphtho(2,3-c)pyran)-3,3`-diacetic acid, 3,3`,4,4`-tetrahydro-9,9`,10,10`-tetrahydroxy-7,7`-dimethoxy-1,1`-dioxo-, dimethyl ester
CH$NAME: 3`,4`,8`,9`,12`,14`-hexahydroxy-16`-methoxy-1,5,5-trimethyl-6`,10`-dioxospiro[cyclohexene-6,18`-pentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(20),2(11),7,12,14,16-hexaene]-7`-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₀H₃₁NO₁₀
CH$EXACT_MASS: 565.19480
CH$SMILES: CC1=CCCC(C12CC3=C4C2=C(C=C(C4=C(C5=C3C(C6(CC(=O)C(=C(C6(C5=O)O)O)C(=O)N)O)O)O)O)OC)(C)C
CH$IUPAC: InChI=1S/C30H31NO10/c1-11-6-5-7-27(2,3)28(11)9-12-16-18(13(32)8-15(41-4)21(16)28)22(34)20-17(12)23(35)29(39)10-14(33)19(26(31)38)24(36)30(29,40)25(20)37/h6,8,23,32,34-36,39-40H,5,7,9-10H2,1-4H3,(H2,31,38)
CH$LINK: CAS 39277-41-3
CH$LINK: PUBCHEM CID:54679209
CH$LINK: INCHIKEY FNSQKFOXORBCCC-UHFFFAOYSA-N

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 25.381 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$FOCUSED_ION: BASE_PEAK 564.1883
MS$FOCUSED_ION: PRECURSOR_M/Z 564.1875
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3641171.04126
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$SPLASH: splash10-0udi-0100290000-67a648cbb6092f8c36c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  184.0254 C7H6NO5- 1 184.0251 1.12
  405.1364 C27H19NO3- 2 405.137 -1.62
  459.1794 C28H27O6- 1 459.1813 -4.06
  461.1617 C27H25O7- 2 461.1606 2.41
  485.1612 C29H25O7- 1 485.1606 1.32
  502.1866 C29H28NO7- 2 502.1871 -1.06
  520.1977 C29H30NO8- 1 520.1977 0.07
  546.1791 C30H28NO9- 1 546.177 3.89
  547.1602 C30H27O10- 1 547.161 -1.49
  564.1874 C30H30NO10- 1 564.1875 -0.16
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  184.0254 6734.4 208
  405.1364 2730.6 84
  459.1794 3100.1 95
  461.1617 3218.8 99
  485.1612 7582.6 234
  502.1866 32326.5 999
  520.1977 6228 192
  546.1791 3548.9 109
  547.1602 8570.7 264
  564.1874 6150.9 190
//