ACCESSION: MSBNK-HBM4EU-HB003131
RECORD_TITLE: Eremofortin B; 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 52

CH$NAME: Eremofortin B
CH$NAME: (1aR,2R,3R,3aR,5S,7bS)-2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7b-hexahydronaphtho[1,2-b]oxiren-6-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₀O₃
CH$EXACT_MASS: 248.1412
CH$SMILES: C[C@H]1[C@@H](O)[C@H]2O[C@H]2C2=CC(=O)[C@@H](C[C@]12C)C(C)=C
CH$IUPAC: InChI=1S/C15H20O3/c1-7(2)9-6-15(4)8(3)12(17)14-13(18-14)10(15)5-11(9)16/h5,8-9,12-14,17H,1,6H2,2-4H3/t8-,9-,12+,13-,14+,15+/m0/s1
CH$LINK: CAS 60048-73-9
CH$LINK: PUBCHEM CID:101316756
CH$LINK: INCHIKEY OXZGFGFICRZIFY-DURCKFPESA-N
CH$LINK: CHEMSPIDER 35467340

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 15.167 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$FOCUSED_ION: BASE_PEAK 141.017
MS$FOCUSED_ION: PRECURSOR_M/Z 247.134
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21134.1069335938
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$SPLASH: splash10-0002-0090000000-a237a3151c0f75aff6b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
247.1346 C15H19O3- 1 247.134 2.62
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
247.1346 4163.4 999
//