ACCESSION: MSBNK-HBM4EU-HB003636
RECORD_TITLE: Eremofortin B; LC-ESI-ITFT; MS2; CE: 20%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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: splash10-0002-0960000000-a482e0f077a533b27cfe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.07 C5H9+ 1 69.0699 1.29
71.049 C4H7O+ 1 71.0491 -2.55
81.07 C6H9+ 1 81.0699 1.03
83.049 C5H7O+ 1 83.0491 -1.12
91.054 C7H7+ 1 91.0542 -1.94
93.0701 C7H9+ 1 93.0699 2.47
95.0493 C6H7O+ 1 95.0491 1.64
95.0859 C7H11+ 1 95.0855 3.4
97.0648 C6H9O+ 1 97.0648 0.45
105.0704 C8H9+ 1 105.0699 4.77
107.0858 C8H11+ 1 107.0855 2.6
109.065 C7H9O+ 1 109.0648 2.14
111.0808 C7H11O+ 1 111.0804 3.12
119.0858 C9H11+ 1 119.0855 2.34
121.0651 C8H9O+ 1 121.0648 2.29
121.1016 C9H13+ 1 121.1012 3.1
123.0807 C8H11O+ 1 123.0804 2.12
123.117 C9H15+ 1 123.1168 1.55
125.0602 C7H9O2+ 1 125.0597 4.03
131.0857 C10H11+ 1 131.0855 1.64
133.0652 C9H9O+ 1 133.0648 3.44
133.1016 C10H13+ 1 133.1012 3.26
135.0808 C9H11O+ 1 135.0804 2.3
135.1171 C10H15+ 1 135.1168 2.23
137.0601 C8H9O2+ 1 137.0597 2.81
137.0964 C9H13O+ 1 137.0961 2.53
139.0757 C8H11O2+ 1 139.0754 2.27
143.0861 C11H11+ 1 143.0855 4.05
145.1016 C11H13+ 1 145.1012 2.75
147.0808 C10H11O+ 1 147.0804 2.7
147.1172 C11H15+ 1 147.1168 2.34
149.0602 C9H9O2+ 1 149.0597 3.15
149.0966 C10H13O+ 1 149.0961 3.3
151.0756 C9H11O2+ 1 151.0754 1.79
151.112 C10H15O+ 1 151.1117 1.64
156.0935 C12H12+ 1 156.0934 1.26
157.1016 C12H13+ 1 157.1012 2.86
159.0811 C11H11O+ 1 159.0804 3.85
159.1173 C12H15+ 1 159.1168 3.03
161.0966 C11H13O+ 1 161.0961 2.94
161.1331 C12H17+ 1 161.1325 3.74
163.0758 C10H11O2+ 1 163.0754 2.63
163.1123 C11H15O+ 1 163.1117 3.52
165.0915 C10H13O2+ 1 165.091 3.17
165.1279 C11H17O+ 1 165.1274 2.84
170.1098 C13H14+ 1 170.109 4.48
171.0812 C12H11O+ 1 171.0804 4.23
171.1175 C13H15+ 1 171.1168 3.91
172.089 C12H12O+ 1 172.0883 4.02
173.0965 C12H13O+ 1 173.0961 2.23
173.1329 C13H17+ 1 173.1325 2.18
175.0757 C11H11O2+ 1 175.0754 1.98
175.1121 C12H15O+ 1 175.1117 2.01
175.1486 C13H19+ 1 175.1481 2.83
177.0914 C11H13O2+ 1 177.091 2.19
177.1278 C12H17O+ 1 177.1274 2.4
179.1074 C11H15O2+ 1 179.1067 4.02
181.0865 C10H13O3+ 1 181.0859 3.15
185.133 C14H17+ 1 185.1325 2.77
187.1121 C13H15O+ 1 187.1117 2.08
189.0917 C12H13O2+ 1 189.091 3.59
189.1279 C13H17O+ 1 189.1274 2.58
191.1072 C12H15O2+ 1 191.1067 2.71
191.1436 C13H19O+ 1 191.143 2.67
193.0863 C11H13O3+ 1 193.0859 2.21
193.123 C12H17O2+ 1 193.1223 3.75
198.1047 C14H14O+ 1 198.1039 4.05
201.1278 C14H17O+ 1 201.1274 2.16
203.1435 C14H19O+ 1 203.143 2.49
205.1227 C13H17O2+ 1 205.1223 1.83
213.1281 C15H17O+ 1 213.1274 3.45
221.1543 C14H21O2+ 1 221.1536 3.14
231.1385 C15H19O2+ 1 231.138 2.55
249.1491 C15H21O3+ 1 249.1485 2.52
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
69.07 11982.4 13
71.049 3075.1 3
81.07 7449.8 8
83.049 4746.6 5
91.054 3976.7 4
93.0701 12028.2 13
95.0493 3795.8 4
95.0859 15589 16
97.0648 11918.1 12
105.0704 12504.6 13
107.0858 29983.2 32
109.065 29624.3 32
111.0808 13122.6 14
119.0858 53220.8 57
121.0651 30860.2 33
121.1016 23304.4 25
123.0807 38831 42
123.117 12985.8 14
125.0602 6214.7 6
131.0857 14112.2 15
133.0652 12773.6 13
133.1016 48460.3 52
135.0808 44176 48
135.1171 18982.3 20
137.0601 13447.8 14
137.0964 16967.3 18
139.0757 11954.2 13
143.0861 14759.5 16
145.1016 33329.5 36
147.0808 82324.2 89
147.1172 29082.2 31
149.0602 8532.8 9
149.0966 34198.9 37
151.0756 29992.9 32
151.112 36091.3 39
156.0935 2529.5 2
157.1016 17363.1 18
159.0811 20319.7 22
159.1173 25713.6 27
161.0966 180680.6 196
161.1331 52413.2 57
163.0758 34182.7 37
163.1123 92549.6 100
165.0915 16574.7 18
165.1279 7655.1 8
170.1098 7837.9 8
171.0812 8404.8 9
171.1175 18789.2 20
172.089 3178.3 3
173.0965 21497.5 23
173.1329 25478.2 27
175.0757 16771.5 18
175.1121 20460.3 22
175.1486 89573.8 97
177.0914 8728.3 9
177.1278 20862 22
179.1074 29714.1 32
181.0865 19502.1 21
185.133 43538.7 47
187.1121 13482.8 14
189.0917 33043.8 35
189.1279 63023.6 68
191.1072 70412.4 76
191.1436 21975.8 23
193.0863 26153.2 28
193.123 8524.4 9
198.1047 8059.9 8
201.1278 18160 19
203.1435 122789.8 133
205.1227 7318.1 7
213.1281 33553.8 36
221.1543 60220 65
231.1385 55099.3 59
249.1491 917921.4 999
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