ACCESSION: MSBNK-HBM4EU-HB003253
RECORD_TITLE: Viridicatumtoxin; LC-ESI-ITFT; MS2; CE: 20%; 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 20 % (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$SPLASH: splash10-03di-1000090000-d1596c8328e4112e4bca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0141 C2H2NO- 1 56.0142 -1.75
564.188 C30H30NO10- 1 564.1875 0.92
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
56.0141 6211.6 112
564.188 55369.6 999
//
