ACCESSION: MSBNK-HBM4EU-HB003629
RECORD_TITLE: Eremofortin 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 51
CH$NAME: Eremofortin A
CH$NAME: (3,3`,3`,3a-tetramethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2`-oxirane]-2-yl) acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H22O5
CH$EXACT_MASS: 306.1467
CH$SMILES: CC1C(C2C(O2)C3=CC(=O)C4(CC13C)C(O4)(C)C)OC(=O)C
CH$IUPAC: InChI=1S/C17H22O5/c1-8-12(20-9(2)18)14-13(21-14)10-6-11(19)17(7-16(8,10)5)15(3,4)22-17/h6,8,12-14H,7H2,1-5H3
CH$LINK: CAS
62445-06-1
CH$LINK: PUBCHEM
CID:78178666
CH$LINK: INCHIKEY
NQRGNSMJSDQOED-UHFFFAOYSA-N
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 15.832 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$FOCUSED_ION: BASE_PEAK 307.1542
MS$FOCUSED_ION: PRECURSOR_M/Z 307.154
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10341978.54785
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: splash10-0a4i-0029000000-8c4c9afd574e4a5592d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
161.0956 C11H13O+ 1 161.0961 -3.26
177.0907 C11H13O2+ 1 177.091 -1.5
187.1116 C13H15O+ 1 187.1117 -0.92
189.0907 C12H13O2+ 1 189.091 -1.72
201.1274 C14H17O+ 1 201.1274 0.18
205.1231 C13H17O2+ 1 205.1223 3.92
219.1377 C14H19O2+ 1 219.138 -1
229.1223 C15H17O2+ 1 229.1223 -0.19
237.1132 C13H17O4+ 1 237.1121 4.33
247.1325 C15H19O3+ 1 247.1329 -1.66
261.1482 C16H21O3+ 1 261.1485 -1.13
265.1429 C15H21O4+ 1 265.1434 -1.97
289.1434 C17H21O4+ 1 289.1434 -0.06
307.1535 C17H23O5+ 1 307.154 -1.64
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
161.0956 7854.2 6
177.0907 38568.8 32
187.1116 5180.6 4
189.0907 3879 3
201.1274 15683.9 13
205.1231 6525.4 5
219.1377 19782 16
229.1223 13024.6 10
237.1132 3788.5 3
247.1325 89493.7 74
261.1482 3597.3 3
265.1429 92449 77
289.1434 31009.8 25
307.1535 1194613.5 999
//
