ACCESSION: MSBNK-HBM4EU-HB003256
RECORD_TITLE: Viridicatumtoxin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 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$SPLASH: splash10-0pbi-0100940000-5cded396073e12b0e9ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.014 C2H2NO- 1 56.0142 -3.38
  184.0256 C7H6NO5- 1 184.0251 2.61
  201.0211 C14H3NO- 1 201.022 -4.64
  379.1563 C23H23O5- 2 379.1551 3.25
  405.1389 C27H19NO3- 1 405.137 4.56
  417.1732 C29H23NO2- 1 417.1734 -0.56
  441.1699 C28H25O5- 1 441.1707 -1.94
  459.1817 C28H27O6- 1 459.1813 0.79
  485.1606 C29H25O7- 1 485.1606 0.13
  502.1879 C29H28NO7- 1 502.1871 1.62
  547.1594 C30H27O10- 1 547.161 -2.94
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  56.014 4954.8 221
  184.0256 6318.8 281
  201.0211 3138.5 140
  379.1563 5393.1 240
  405.1389 5687.2 253
  417.1732 3876 172
  441.1699 8039.9 358
  459.1817 12949.6 577
  485.1606 18635.3 831
  502.1879 22387.4 999
  547.1594 3549.4 158
//