ACCESSION: MSBNK-HBM4EU-HB003592
RECORD_TITLE: Verrucarin A; LC-ESI-ITFT; MS2; CE: 20%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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$SPLASH: splash10-0002-0190000000-425973d578df2293abd4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0259 C3H4O+ 1 56.0257 4.74
  161.0967 C11H13O+ 1 161.0961 3.75
  185.1333 C14H17+ 1 185.1325 4.51
  193.1221 C12H17O2+ 1 193.1223 -0.98
  203.1425 C14H19O+ 1 203.143 -2.46
  213.1279 C15H17O+ 1 213.1274 2.26
  231.1379 C15H19O2+ 1 231.138 -0.24
  249.1486 C15H21O3+ 1 249.1485 0.22
  333.2076 C20H29O4+ 1 333.206 4.66
  373.1648 C21H25O6+ 1 373.1646 0.61
  457.2225 C26H33O7+ 1 457.2221 0.89
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  56.0259 2079 32
  161.0967 2559.5 40
  185.1333 4982.1 78
  193.1221 10243 161
  203.1425 2746.6 43
  213.1279 5326.6 84
  231.1379 24822.5 392
  249.1486 63216.8 999
  333.2076 3198.8 50
  373.1648 6897.4 108
  457.2225 3021.9 47
//