ACCESSION: MSBNK-HBM4EU-HB003631
RECORD_TITLE: Eremofortin A; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: splash10-016r-0491000000-566569cab3d5ee39450d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
135.0802 C9H11O+ 1 135.0804 -1.5
149.0963 C10H13O+ 1 149.0961 1.45
159.0808 C11H11O+ 1 159.0804 2.41
159.1167 C12H15+ 1 159.1168 -1
161.0959 C11H13O+ 1 161.0961 -1.37
163.075 C10H11O2+ 1 163.0754 -2.11
173.1325 C13H17+ 1 173.1325 0.11
175.075 C11H11O2+ 1 175.0754 -2.23
175.1115 C12H15O+ 1 175.1117 -1.49
177.0907 C11H13O2+ 1 177.091 -1.67
187.1117 C13H15O+ 1 187.1117 -0.1
188.1199 C13H16O+ 1 188.1196 1.94
189.0909 C12H13O2+ 1 189.091 -0.75
191.1433 C13H19O+ 1 191.143 1.48
195.1011 C11H15O3+ 1 195.1016 -2.53
201.1271 C14H17O+ 1 201.1274 -1.49
203.1423 C14H19O+ 1 203.143 -3.58
205.1221 C13H17O2+ 1 205.1223 -0.84
219.1377 C14H19O2+ 1 219.138 -1.28
229.1221 C15H17O2+ 1 229.1223 -0.86
237.1116 C13H17O4+ 1 237.1121 -2.1
247.1326 C15H19O3+ 1 247.1329 -1.16
265.1429 C15H21O4+ 1 265.1434 -1.85
289.1431 C17H21O4+ 1 289.1434 -1.12
307.1536 C17H23O5+ 1 307.154 -1.24
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
135.0802 4979.5 18
149.0963 6130.1 22
159.0808 6479 24
159.1167 3975.1 14
161.0959 31640.6 118
163.075 7924.8 29
173.1325 5480.1 20
175.075 3494 13
175.1115 7110.9 26
177.0907 211976.9 793
187.1117 21088.6 78
188.1199 2317.9 8
189.0909 15532.4 58
191.1433 8974.3 33
195.1011 3049.4 11
201.1271 62738.1 234
203.1423 3231.2 12
205.1221 37596.5 140
219.1377 47720.4 178
229.1221 53474 200
237.1116 3631.1 13
247.1326 145115.2 543
265.1429 266939.9 999
289.1431 21469.3 80
307.1536 93378.5 349
//
