ACCESSION: MSBNK-HBM4EU-HB003816
RECORD_TITLE: Trypacidin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 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$SPLASH: splash10-0h99-0095000000-5dae43944747460c499f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  226.0628 C14H10O3+ 1 226.0624 1.64
  227.071 C14H11O3+ 1 227.0703 3.19
  228.0781 C14H12O3+ 1 228.0781 0.1
  230.0944 C14H14O3+ 1 230.0937 2.64
  240.0783 C15H12O3+ 1 240.0781 0.83
  241.0867 C15H13O3+ 1 241.0859 3.3
  243.0653 C14H11O4+ 1 243.0652 0.44
  252.0793 C16H12O3+ 1 252.0781 4.6
  255.0653 C15H11O4+ 1 255.0652 0.42
  256.0732 C15H12O4+ 1 256.073 0.79
  257.0811 C15H13O4+ 1 257.0808 0.86
  258.0889 C15H14O4+ 1 258.0887 1.04
  268.0735 C16H12O4+ 1 268.073 1.78
  269.0812 C16H13O4+ 1 269.0808 1.39
  270.0883 C16H14O4+ 1 270.0887 -1.49
  271.0604 C15H11O5+ 1 271.0601 0.98
  283.0606 C16H11O5+ 1 283.0601 1.94
  285.076 C16H13O5+ 1 285.0757 0.77
  286.0838 C16H14O5+ 1 286.0836 0.94
  298.0474 C16H10O6+ 1 298.0472 0.75
  301.1073 C17H17O5+ 1 301.1071 0.8
  313.0709 C17H13O6+ 1 313.0707 0.9
  345.0965 C18H17O7+ 1 345.0969 -1.02
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  226.0628 13989.5 5
  227.071 23777.9 9
  228.0781 8390 3
  230.0944 8079.6 3
  240.0783 174418.3 69
  241.0867 55754.1 22
  243.0653 89421.4 35
  252.0793 44292.2 17
  255.0653 60273.6 23
  256.0732 76605.1 30
  257.0811 1021883.1 405
  258.0889 118075.5 46
  268.0735 172220.3 68
  269.0812 111159.6 44
  270.0883 32395.4 12
  271.0604 2520131 999
  283.0606 8654.8 3
  285.076 505188.3 200
  286.0838 1198154.2 474
  298.0474 165193.6 65
  301.1073 2138518.8 847
  313.0709 1430805.2 567
  345.0965 32987.6 13
//