ACCESSION: MSBNK-HBM4EU-HB003591
RECORD_TITLE: Verrucarin A; LC-ESI-ITFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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: splash10-01x9-0950000000-6a20fdabcaffc9461d42
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.9894 C2O2+ 1 55.9893 2.64
105.0697 C8H9+ 1 105.0699 -1.83
123.0806 C8H11O+ 1 123.0804 1.22
143.0856 C11H11+ 1 143.0855 0.66
157.101 C12H13+ 1 157.1012 -0.95
159.1161 C12H15+ 1 159.1168 -4.35
161.0956 C11H13O+ 1 161.0961 -2.79
171.1171 C13H15+ 1 171.1168 1.44
185.133 C14H17+ 1 185.1325 2.62
189.1271 C13H17O+ 1 189.1274 -1.44
193.1217 C12H17O2+ 1 193.1223 -3.19
195.116 C15H15+ 1 195.1168 -4.23
203.1421 C14H19O+ 1 203.143 -4.41
213.1265 C15H17O+ 1 213.1274 -4.26
231.1381 C15H19O2+ 1 231.138 0.55
249.1486 C15H21O3+ 1 249.1485 0.28
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
55.9894 3240.6 177
105.0697 5184.5 284
123.0806 5423.1 297
143.0856 2592.8 142
157.101 3891.6 213
159.1161 2790.4 153
161.0956 4475 245
171.1171 4359.5 239
185.133 8665.3 475
189.1271 3946.2 216
193.1217 7280.3 399
195.116 3658.4 200
203.1421 2587.3 141
213.1265 5604.5 307
231.1381 18215.4 999
249.1486 7478.1 410
//
