ACCESSION: MSBNK-HBM4EU-HB004077
RECORD_TITLE: Eremofortin B; 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 5200
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 15.198 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$FOCUSED_ION: BASE_PEAK 249.1495
MS$FOCUSED_ION: PRECURSOR_M/Z 249.1485
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14756959.1958
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: splash10-0002-0390000000-29c4c5e412277b95d38a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.9892 C2O2+ 1 55.9893 -2.04
81.0699 C6H9+ 1 81.0699 0.88
95.0857 C7H11+ 1 95.0855 2.16
97.0648 C6H9O+ 1 97.0648 0.29
105.0703 C8H9+ 1 105.0699 3.62
107.0858 C8H11+ 1 107.0855 2.32
109.0653 C7H9O+ 1 109.0648 4.24
109.1014 C8H13+ 1 109.1012 2.13
111.0809 C7H11O+ 1 111.0804 4.3
119.0859 C9H11+ 1 119.0855 3.2
121.0649 C8H9O+ 1 121.0648 1.1
121.1018 C9H13+ 1 121.1012 4.88
123.0807 C8H11O+ 1 123.0804 2.12
123.1173 C9H15+ 1 123.1168 3.6
125.0597 C7H9O2+ 1 125.0597 -0.27
131.0857 C10H11+ 1 131.0855 1.29
133.065 C9H9O+ 1 133.0648 1.81
133.1016 C10H13+ 1 133.1012 3.13
135.0807 C9H11O+ 1 135.0804 2.03
135.1174 C10H15+ 1 135.1168 4.45
137.06 C8H9O2+ 1 137.0597 2.07
137.0966 C9H13O+ 1 137.0961 3.68
139.0753 C8H11O2+ 1 139.0754 -0.13
143.0857 C11H11+ 1 143.0855 1.55
145.1016 C11H13+ 1 145.1012 3.11
147.0809 C10H11O+ 1 147.0804 2.82
147.1173 C11H15+ 1 147.1168 3.49
149.0602 C9H9O2+ 1 149.0597 3.23
149.0967 C10H13O+ 1 149.0961 3.89
151.0758 C9H11O2+ 1 151.0754 3.24
151.1119 C10H15O+ 1 151.1117 1.36
157.1016 C12H13+ 1 157.1012 2.91
159.0803 C11H11O+ 1 159.0804 -1.14
159.1172 C12H15+ 1 159.1168 2.16
161.0965 C11H13O+ 1 161.0961 2.38
161.1331 C12H17+ 1 161.1325 3.74
163.0756 C10H11O2+ 1 163.0754 1.54
163.1123 C11H15O+ 1 163.1117 3.17
165.0917 C10H13O2+ 1 165.091 4.36
171.1176 C13H15+ 1 171.1168 4.24
173.0965 C12H13O+ 1 173.0961 2.49
173.1327 C13H17+ 1 173.1325 1.12
175.0755 C11H11O2+ 1 175.0754 0.74
175.1123 C12H15O+ 1 175.1117 3.04
175.1486 C13H19+ 1 175.1481 2.65
177.0907 C11H13O2+ 1 177.091 -1.71
177.1278 C12H17O+ 1 177.1274 2.3
179.0711 C10H11O3+ 1 179.0703 4.71
179.1071 C11H15O2+ 1 179.1067 2.71
179.1432 C12H19O+ 1 179.143 0.61
181.0865 C10H13O3+ 1 181.0859 2.94
185.133 C14H17+ 1 185.1325 2.96
187.1123 C13H15O+ 1 187.1117 3.1
189.0919 C12H13O2+ 1 189.091 4.69
189.1279 C13H17O+ 1 189.1274 2.71
191.1073 C12H15O2+ 1 191.1067 3.16
191.1435 C13H19O+ 1 191.143 2.56
193.0864 C11H13O3+ 1 193.0859 2.65
193.1592 C13H21O+ 1 193.1587 2.87
195.1166 C15H15+ 1 195.1168 -1.36
201.1278 C14H17O+ 1 201.1274 1.8
203.1436 C14H19O+ 1 203.143 2.82
205.1224 C13H17O2+ 1 205.1223 0.66
213.1278 C15H17O+ 1 213.1274 1.75
219.1382 C14H19O2+ 1 219.138 1.34
221.1542 C14H21O2+ 1 221.1536 2.83
231.1384 C15H19O2+ 1 231.138 2.12
249.1491 C15H21O3+ 1 249.1485 2.22
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
55.9892 5003.8 1
81.0699 3415.7 1
95.0857 8140.4 2
97.0648 7577.9 2
105.0703 7564.4 2
107.0858 18398.5 5
109.0653 19297 5
109.1014 8165.5 2
111.0809 9050.6 2
119.0859 30831 9
121.0649 22669.8 6
121.1018 16293.2 4
123.0807 22693.6 6
123.1173 6723 1
125.0597 3866.3 1
131.0857 7353 2
133.065 7171.7 2
133.1016 31311.1 9
135.0807 26859.4 7
135.1174 15241.6 4
137.06 10666 3
137.0966 10374.1 3
139.0753 9909.3 2
143.0857 7158.3 2
145.1016 20844.5 6
147.0809 58712.4 17
147.1173 20783.5 6
149.0602 4995.8 1
149.0967 22199 6
151.0758 22481.1 6
151.1119 30681.9 8
157.1016 10905.3 3
159.0803 12298.1 3
159.1172 19705.2 5
161.0965 128362.4 37
161.1331 42161.3 12
163.0756 25866.2 7
163.1123 85342.7 25
165.0917 14973.2 4
171.1176 18846.1 5
173.0965 15209.5 4
173.1327 12767.5 3
175.0755 12365.8 3
175.1123 21858.2 6
175.1486 74832 21
177.0907 8548.6 2
177.1278 12781.8 3
179.0711 10134.9 2
179.1071 24414.6 7
179.1432 4097.5 1
181.0865 16247.6 4
185.133 45400.9 13
187.1123 13499.6 3
189.0919 31877.6 9
189.1279 56929.3 16
191.1073 65335.1 19
191.1435 15938.5 4
193.0864 20547.9 6
193.1592 9532.9 2
195.1166 3996.6 1
201.1278 19205.1 5
203.1436 132903.8 38
205.1224 7624.7 2
213.1278 35549.2 10
219.1382 13290.4 3
221.1542 78173.8 22
231.1384 83421.2 24
249.1491 3407673.8 999
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