ACCESSION: MSBNK-HBM4EU-HB003634
RECORD_TITLE: Eremofortin A; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-0570-0920000000-13dc520005bb7bdc939f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.0853 C8H11+ 1 107.0855 -1.66
119.085 C9H11+ 1 119.0855 -4.13
121.0648 C8H9O+ 1 121.0648 -0.34
121.1015 C9H13+ 1 121.1012 2.55
131.0854 C10H11+ 1 131.0855 -0.8
133.1014 C10H13+ 1 133.1012 1.33
135.0803 C9H11O+ 1 135.0804 -1.16
143.0857 C11H11+ 1 143.0855 1.41
145.1012 C11H13+ 1 145.1012 0.28
149.0959 C10H13O+ 1 149.0961 -1.01
151.0746 C9H11O2+ 1 151.0754 -4.73
159.0802 C11H11O+ 1 159.0804 -1.81
159.1167 C12H15+ 1 159.1168 -1.09
161.0958 C11H13O+ 1 161.0961 -2.03
163.0755 C10H11O2+ 1 163.0754 0.98
172.0884 C12H12O+ 1 172.0883 0.87
173.0962 C12H13O+ 1 173.0961 0.42
173.1318 C13H17+ 1 173.1325 -3.77
175.1125 C12H15O+ 1 175.1117 4.26
176.1204 C12H16O+ 1 176.1196 4.51
177.0907 C11H13O2+ 1 177.091 -1.58
177.1276 C12H17O+ 1 177.1274 1.13
183.117 C14H15+ 1 183.1168 0.77
186.1038 C13H14O+ 1 186.1039 -0.36
187.1115 C13H15O+ 1 187.1117 -1.08
189.0913 C12H13O2+ 1 189.091 1.75
191.1432 C13H19O+ 1 191.143 1.09
201.1272 C14H17O+ 1 201.1274 -0.81
205.1222 C13H17O2+ 1 205.1223 -0.47
211.1115 C15H15O+ 1 211.1117 -1.23
219.1373 C14H19O2+ 1 219.138 -3.16
222.1245 C13H18O3+ 1 222.125 -2.32
229.1224 C15H17O2+ 1 229.1223 0.54
247.1325 C15H19O3+ 1 247.1329 -1.41
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
107.0853 4493.7 65
119.085 5860.8 85
121.0648 6905.9 100
121.1015 5403.7 78
131.0854 18181.6 265
133.1014 8008.9 116
135.0803 16161.6 235
143.0857 3385.4 49
145.1012 9189.7 134
149.0959 32414.5 473
151.0746 2304.1 33
159.0802 13237.3 193
159.1167 22329.7 325
161.0958 21205.3 309
163.0755 3685.7 53
172.0884 8347.8 121
173.0962 5875.2 85
173.1318 18889.5 275
175.1125 4048.5 59
176.1204 4562.5 66
177.0907 68438.7 999
177.1276 7412.7 108
183.117 4885.3 71
186.1038 10842.9 158
187.1115 22087.8 322
189.0913 4790.4 69
191.1432 6903.4 100
201.1272 29771.2 434
205.1222 15940.3 232
211.1115 3476.7 50
219.1373 6394.6 93
222.1245 4623.8 67
229.1224 12550 183
247.1325 7273.2 106
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