ACCESSION: MSBNK-HBM4EU-HB003635
RECORD_TITLE: Eremofortin B; 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 52
CH$NAME: Eremofortin B
CH$NAME: 2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7b-hexahydronaphtho[1,2-b]oxiren-6-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H20O3
CH$EXACT_MASS: 248.1412
CH$SMILES: C=C(C)C1CC2(C)C(C)C(O)C3OC3C2=CC1=O
CH$IUPAC: InChI=1S/C15H20O3/c1-7(2)9-6-15(4)8(3)12(17)14-13(18-14)10(15)5-11(9)16/h5,8-9,12-14,17H,1,6H2,2-4H3
CH$LINK: CAS
60048-73-9
CH$LINK: PUBCHEM
CID:118797149
CH$LINK: INCHIKEY
OXZGFGFICRZIFY-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 15.142 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$FOCUSED_ION: BASE_PEAK 249.1491
MS$FOCUSED_ION: PRECURSOR_M/Z 249.1485
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11345250.25928
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: splash10-0002-0190000000-a2d4ddaeb01150498e36
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.0855 C8H11+ 1 107.0855 -0.53
109.065 C7H9O+ 1 109.0648 2.21
119.0857 C9H11+ 1 119.0855 1.26
121.065 C8H9O+ 1 121.0648 1.72
121.1015 C9H13+ 1 121.1012 2.34
123.0808 C8H11O+ 1 123.0804 2.68
133.1014 C10H13+ 1 133.1012 1.77
135.0807 C9H11O+ 1 135.0804 2.07
135.117 C10H15+ 1 135.1168 1.44
137.0963 C9H13O+ 1 137.0961 1.3
145.1013 C11H13+ 1 145.1012 1.07
147.0808 C10H11O+ 1 147.0804 2.39
147.1173 C11H15+ 1 147.1168 3.37
149.059 C9H9O2+ 1 149.0597 -4.94
149.0964 C10H13O+ 1 149.0961 1.76
151.0759 C9H11O2+ 1 151.0754 3.41
151.1119 C10H15O+ 1 151.1117 0.93
157.1014 C12H13+ 1 157.1012 1.12
159.0812 C11H11O+ 1 159.0804 4.81
159.1169 C12H15+ 1 159.1168 0.73
161.0964 C11H13O+ 1 161.0961 1.61
161.133 C12H17+ 1 161.1325 2.98
163.0754 C10H11O2+ 1 163.0754 0.11
163.1121 C11H15O+ 1 163.1117 2.39
171.117 C13H15+ 1 171.1168 0.79
173.0962 C12H13O+ 1 173.0961 0.55
173.1319 C13H17+ 1 173.1325 -3.29
175.0756 C11H11O2+ 1 175.0754 1.37
175.1117 C12H15O+ 1 175.1117 -0.34
175.1483 C13H19+ 1 175.1481 0.92
177.1281 C12H17O+ 1 177.1274 3.87
179.1067 C11H15O2+ 1 179.1067 0.01
181.0863 C10H13O3+ 1 181.0859 2.05
185.1328 C14H17+ 1 185.1325 1.62
187.1115 C13H15O+ 1 187.1117 -1.18
189.0911 C12H13O2+ 1 189.091 0.61
189.1278 C13H17O+ 1 189.1274 1.93
191.1071 C12H15O2+ 1 191.1067 2.07
191.1423 C13H19O+ 1 191.143 -3.72
193.0867 C11H13O3+ 1 193.0859 4.19
193.1231 C12H17O2+ 1 193.1223 4.3
201.1271 C14H17O+ 1 201.1274 -1.41
203.1432 C14H19O+ 1 203.143 0.54
205.1225 C13H17O2+ 1 205.1223 1.16
213.1279 C15H17O+ 1 213.1274 2.45
221.154 C14H21O2+ 1 221.1536 1.96
231.1382 C15H19O2+ 1 231.138 0.84
249.1488 C15H21O3+ 1 249.1485 0.93
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
107.0855 6266.1 2
109.065 6291.8 2
119.0857 10325.5 3
121.065 8799.5 2
121.1015 4827.3 1
123.0808 6992.6 2
133.1014 10291 3
135.0807 6859.4 2
135.117 5324.3 1
137.0963 3722.7 1
145.1013 7032.9 2
147.0808 19890.3 6
147.1173 8681.6 2
149.059 3222.7 1
149.0964 9658.5 3
151.0759 8405.6 2
151.1119 7481.1 2
157.1014 5576.6 1
159.0812 6061.3 1
159.1169 6224.4 2
161.0964 41387.2 13
161.133 16712.7 5
163.0754 8489.1 2
163.1121 36927.3 11
171.117 7536.4 2
173.0962 4811.2 1
173.1319 4912 1
175.0756 5180 1
175.1117 7571 2
175.1483 27813 8
177.1281 3776.9 1
179.1067 8437.6 2
181.0863 4787.2 1
185.1328 17671.6 5
187.1115 4846.2 1
189.0911 14696.3 4
189.1278 26606.5 8
191.1071 23833.6 7
191.1423 5141.8 1
193.0867 4725.2 1
193.1231 4371.2 1
201.1271 7448.8 2
203.1432 50174 16
205.1225 3476.1 1
213.1279 15309.4 4
221.154 38135.1 12
231.1382 36701 11
249.1488 3095411.5 999
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