ACCESSION: MSBNK-HBM4EU-HB003815
RECORD_TITLE: Trypacidin; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0udi-0039000000-a6066637b85aa90a486a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  240.0788 C15H12O3+ 1 240.0781 2.8
  241.0866 C15H13O3+ 1 241.0859 2.79
  252.0782 C16H12O3+ 1 252.0781 0.24
  255.0655 C15H11O4+ 1 255.0652 1.32
  256.0739 C15H12O4+ 1 256.073 3.53
  257.081 C15H13O4+ 1 257.0808 0.62
  258.0891 C15H14O4+ 1 258.0887 1.87
  268.0737 C16H12O4+ 1 268.073 2.69
  269.0811 C16H13O4+ 1 269.0808 1.05
  270.0892 C16H14O4+ 1 270.0887 1.9
  271.0605 C15H11O5+ 1 271.0601 1.32
  285.076 C16H13O5+ 1 285.0757 0.99
  286.0839 C16H14O5+ 1 286.0836 1.16
  298.0458 C16H10O6+ 1 298.0472 -4.57
  301.1073 C17H17O5+ 1 301.1071 0.7
  313.0708 C17H13O6+ 1 313.0707 0.51
  345.0977 C18H17O7+ 1 345.0969 2.43
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  240.0788 25942 3
  241.0866 24623.6 3
  252.0782 15672 2
  255.0655 20164.3 3
  256.0739 13994.2 2
  257.081 345003.4 51
  258.0891 33815.1 5
  268.0737 67048.8 10
  269.0811 50617.7 7
  270.0892 40454.5 6
  271.0605 911690.2 136
  285.076 361692.6 54
  286.0839 1287741.8 192
  298.0458 14780.3 2
  301.1073 6676050.5 999
  313.0708 2352315.8 351
  345.0977 180206.4 26
//