ACCESSION: MSBNK-HBM4EU-HB003632
RECORD_TITLE: Eremofortin 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 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: splash10-00or-0890000000-fe9159921cd3afd4f4d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0856 C9H11+ 1 119.0855 0.36
121.0645 C8H9O+ 1 121.0648 -2.35
131.0853 C10H11+ 1 131.0855 -1.38
133.1014 C10H13+ 1 133.1012 1.33
135.0801 C9H11O+ 1 135.0804 -2.29
145.1014 C11H13+ 1 145.1012 1.23
147.0811 C10H11O+ 1 147.0804 4.64
149.0964 C10H13O+ 1 149.0961 1.76
151.0759 C9H11O2+ 1 151.0754 3.55
151.1112 C10H15O+ 1 151.1117 -3.37
159.0805 C11H11O+ 1 159.0804 0.49
159.1162 C12H15+ 1 159.1168 -4.07
161.096 C11H13O+ 1 161.0961 -0.7
163.075 C10H11O2+ 1 163.0754 -2.29
163.1125 C11H15O+ 1 163.1117 4.48
173.1325 C13H17+ 1 173.1325 0.37
175.1111 C12H15O+ 1 175.1117 -3.67
177.0908 C11H13O2+ 1 177.091 -1.24
186.1047 C13H14O+ 1 186.1039 4.39
187.1117 C13H15O+ 1 187.1117 -0.35
189.0911 C12H13O2+ 1 189.091 0.38
191.1428 C13H19O+ 1 191.143 -1.47
195.1012 C11H15O3+ 1 195.1016 -1.9
201.1272 C14H17O+ 1 201.1274 -1.03
203.1424 C14H19O+ 1 203.143 -2.98
205.1222 C13H17O2+ 1 205.1223 -0.47
211.112 C15H15O+ 1 211.1117 1.23
219.1379 C14H19O2+ 1 219.138 -0.1
222.1249 C13H18O3+ 1 222.125 -0.47
229.122 C15H17O2+ 1 229.1223 -1.39
247.1328 C15H19O3+ 1 247.1329 -0.42
265.143 C15H21O4+ 1 265.1434 -1.62
289.1435 C17H21O4+ 1 289.1434 0.15
307.1528 C17H23O5+ 1 307.154 -4.03
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
119.0856 3405.4 16
121.0645 2255.8 10
131.0853 3911.3 18
133.1014 3125.5 14
135.0801 10391.3 49
145.1014 2814.5 13
147.0811 2566.9 12
149.0964 11927.7 57
151.0759 5437.1 26
151.1112 2899.5 13
159.0805 9920.8 47
159.1162 9970.6 47
161.096 31788.3 152
163.075 9173.6 43
163.1125 2388.1 11
173.1325 16689.6 80
175.1111 6748.2 32
177.0908 208350.7 999
186.1047 4782.8 22
187.1117 31069.3 148
189.0911 13943.6 66
191.1428 19160.1 91
195.1012 5179.3 24
201.1272 68458.9 328
203.1424 4132.7 19
205.1222 56745.7 272
211.112 4472.9 21
219.1379 36209 173
222.1249 3699.7 17
229.122 55660.9 266
247.1328 104763.1 502
265.143 123706.2 593
289.1435 2944 14
307.1528 6657.7 31
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