ACCESSION: MSBNK-HBM4EU-HB003813
RECORD_TITLE: Trypacidin; 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 101

CH$NAME: Trypacidin
CH$NAME: methyl 4,5`-dimethoxy-6-methyl-3,3`-dioxospiro[1-benzofuran-2,6`-cyclohexa-1,4-diene]-1`-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₆O₇
CH$EXACT_MASS: 344.0896
CH$SMILES: CC1=CC2=C(C(=C1)OC)C(=O)C3(O2)C(=CC(=O)C=C3OC)C(=O)OC
CH$IUPAC: InChI=1S/C18H16O7/c1-9-5-12(22-2)15-13(6-9)25-18(16(15)20)11(17(21)24-4)7-10(19)8-14(18)23-3/h5-8H,1-4H3
CH$LINK: CAS 1900-29-4
CH$LINK: PUBCHEM CID:3035292
CH$LINK: INCHIKEY KMZYINVXZDQCKC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2299570
CH$LINK: COMPTOX DTXSID00940533

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 17.352 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$FOCUSED_ION: BASE_PEAK 345.098
MS$FOCUSED_ION: PRECURSOR_M/Z 345.0969
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 30402486.30908
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$SPLASH: splash10-0f6t-0009000000-d4ce1ec6e95642f47410
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  285.0767 C16H13O5+ 1 285.0757 3.24
  286.0837 C16H14O5+ 1 286.0836 0.52
  301.1074 C17H17O5+ 1 301.1071 1.2
  313.071 C17H13O6+ 1 313.0707 1.1
  345.0975 C18H17O7+ 1 345.0969 1.81
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  285.0767 24984.2 5
  286.0837 97145.3 21
  301.1074 2485817.8 554
  313.071 1393832.8 310
  345.0975 4478423 999
//