ACCESSION: MSBNK-HBM4EU-HB003257
RECORD_TITLE: Viridicatumtoxin; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0lyc-0000910000-25594a535cc58fcf1cd4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.9906 C2O2- 1 55.9904 4.01
56.0266 C3H4O- 1 56.0268 -2.69
184.0243 C7H6NO5- 1 184.0251 -4.6
379.1532 C23H23O5- 1 379.1551 -4.96
405.1382 C27H19NO3- 1 405.137 2.75
417.174 C29H23NO2- 1 417.1734 1.42
441.171 C28H25O5- 1 441.1707 0.48
459.1798 C28H27O6- 1 459.1813 -3.39
461.161 C27H25O7- 2 461.1606 0.95
485.1622 C29H25O7- 1 485.1606 3.27
502.1874 C29H28NO7- 1 502.1871 0.59
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
55.9906 2589.2 121
56.0266 2129.1 99
184.0243 4309.8 202
379.1532 2642.4 123
405.1382 5239.4 245
417.174 7593.6 356
441.171 15346.2 719
459.1798 13216.6 619
461.161 14028.9 657
485.1622 21300.7 999
502.1874 12560.7 589
//