ACCESSION: MSBNK-HBM4EU-HB003593
RECORD_TITLE: Verrucarin A; 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 41

CH$NAME: Verrucarin A
CH$NAME: Muconomycin A
CH$NAME: 12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2`-oxirane]-11,17,22-trione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₇H₃₄O₉
CH$EXACT_MASS: 502.2203
CH$SMILES: CC1CCOC(=O)C=CC=CC(=O)OC2CC3C4(C2(C5(CCC(=CC5O3)C)COC(=O)C1O)C)CO4
CH$IUPAC: InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3
CH$LINK: CAS 3148-09-2
CH$LINK: PUBCHEM CID:104830
CH$LINK: INCHIKEY NLUGUZJQJYVUHS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 94626

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 19.599 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$FOCUSED_ION: BASE_PEAK 503.2284
MS$FOCUSED_ION: PRECURSOR_M/Z 503.2276
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5459707.901123
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$SPLASH: splash10-0002-0091100000-03fc861e63da54448b62
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.9891 C2O2+ 1 55.9893 -2.74
  193.1223 C12H17O2+ 1 193.1223 0.13
  231.1381 C15H19O2+ 1 231.138 0.55
  249.1488 C15H21O3+ 1 249.1485 0.95
  333.2056 C20H29O4+ 1 333.206 -1.29
  373.1641 C21H25O6+ 1 373.1646 -1.19
  457.224 C26H33O7+ 1 457.2221 4.29
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  55.9891 1913.3 47
  193.1223 4546.7 111
  231.1381 13414.3 330
  249.1488 40581.2 999
  333.2056 2365.4 58
  373.1641 7620.8 187
  457.224 10198.8 251
//