ACCESSION: MSBNK-HBM4EU-HB003630
RECORD_TITLE: Eremofortin 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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 15.832 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-0269000000-e503ceec0fa84b3ab35c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
135.0807 C9H11O+ 1 135.0804 2.23
159.0801 C11H11O+ 1 159.0804 -2.19
161.096 C11H13O+ 1 161.0961 -0.51
163.0754 C10H11O2+ 1 163.0754 0.42
175.0754 C11H11O2+ 1 175.0754 0.48
177.0908 C11H13O2+ 1 177.091 -1.06
187.1115 C13H15O+ 1 187.1117 -1.49
189.0909 C12H13O2+ 1 189.091 -0.67
201.1271 C14H17O+ 1 201.1274 -1.41
205.1222 C13H17O2+ 1 205.1223 -0.39
219.1378 C14H19O2+ 1 219.138 -0.51
229.1219 C15H17O2+ 1 229.1223 -1.86
237.1113 C13H17O4+ 1 237.1121 -3.45
247.1328 C15H19O3+ 1 247.1329 -0.36
261.1487 C16H21O3+ 1 261.1485 0.5
265.1431 C15H21O4+ 1 265.1434 -1.28
289.1431 C17H21O4+ 1 289.1434 -1.22
307.1537 C17H23O5+ 1 307.154 -0.95
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
135.0807 4282.2 6
159.0801 4494.9 6
161.096 13247.2 20
163.0754 4838.6 7
175.0754 2778.4 4
177.0908 94283.1 146
187.1115 11345 17
189.0909 12066.1 18
201.1271 27354.6 42
205.1222 17709.6 27
219.1378 33376.7 51
229.1219 29206 45
237.1113 7265.9 11
247.1328 145591.9 226
261.1487 6843 10
265.1431 163555.9 254
289.1431 42658.8 66
307.1537 643140.9 999
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