ACCESSION: MSBNK-HBM4EU-HB003594
RECORD_TITLE: Verrucarin A; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 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$SPLASH: splash10-000t-0490000000-9ff68d0b3e160010d791
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0806 C8H11O+ 1 123.0804 1.16
  157.1007 C12H13+ 1 157.1012 -3.28
  161.0955 C11H13O+ 1 161.0961 -3.92
  185.1324 C14H17+ 1 185.1325 -0.43
  189.1271 C13H17O+ 1 189.1274 -1.52
  193.1225 C12H17O2+ 1 193.1223 1.08
  195.1171 C15H15+ 1 195.1168 1.32
  203.1433 C14H19O+ 1 203.143 1.07
  213.1277 C15H17O+ 1 213.1274 1.47
  231.1381 C15H19O2+ 1 231.138 0.42
  249.1489 C15H21O3+ 1 249.1485 1.56
  352.1453 C25H20O2+ 1 352.1458 -1.47
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  123.0806 3761.8 116
  157.1007 2629.7 81
  161.0955 3296.6 101
  185.1324 10273.4 317
  189.1271 2455.3 75
  193.1225 12274.1 379
  195.1171 3491 107
  203.1433 3910.5 120
  213.1277 7522.2 232
  231.1381 28420.3 878
  249.1489 32300.2 999
  352.1453 2814.6 87
//