ACCESSION: MSBNK-HBM4EU-HB004078
RECORD_TITLE: Eremofortin B; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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: splash10-03dj-0910000000-7e121fc8ecdd13f90094
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.9893 C2O2+ 1 55.9893 0.96
67.0543 C5H7+ 1 67.0542 0.64
69.07 C5H9+ 1 69.0699 2
71.0494 C4H7O+ 1 71.0491 3.3
79.0545 C6H7+ 1 79.0542 3.64
81.07 C6H9+ 1 81.0699 2.11
83.0493 C5H7O+ 1 83.0491 2.5
83.0857 C6H11+ 1 83.0855 2.31
91.0544 C7H7+ 1 91.0542 2.18
93.0701 C7H9+ 1 93.0699 2.65
95.0494 C6H7O+ 1 95.0491 2.24
95.0858 C7H11+ 1 95.0855 3.2
97.0285 C5H5O2+ 1 97.0284 0.85
97.065 C6H9O+ 1 97.0648 2.65
105.0703 C8H9+ 1 105.0699 3.91
107.0859 C8H11+ 1 107.0855 3.32
109.0651 C7H9O+ 1 109.0648 2.56
109.1016 C8H13+ 1 109.1012 4.16
111.0807 C7H11O+ 1 111.0804 2.24
119.0859 C9H11+ 1 119.0855 3.52
121.0651 C8H9O+ 1 121.0648 2.81
121.1016 C9H13+ 1 121.1012 3.55
123.0809 C8H11O+ 1 123.0804 3.67
123.1172 C9H15+ 1 123.1168 3.16
124.0885 C8H12O+ 1 124.0883 1.69
125.0599 C7H9O2+ 1 125.0597 1.93
129.0705 C10H9+ 1 129.0699 4.49
131.086 C10H11+ 1 131.0855 3.27
133.1016 C10H13+ 1 133.1012 3.24
135.0809 C9H11O+ 1 135.0804 3.61
135.1173 C10H15+ 1 135.1168 3.43
137.0603 C8H9O2+ 1 137.0597 4.3
137.0966 C9H13O+ 1 137.0961 3.79
139.0757 C8H11O2+ 1 139.0754 2.28
143.0861 C11H11+ 1 143.0855 3.69
145.1016 C11H13+ 1 145.1012 3.11
147.0809 C10H11O+ 1 147.0804 3.03
147.1173 C11H15+ 1 147.1168 3.18
149.0604 C9H9O2+ 1 149.0597 4.35
149.0967 C10H13O+ 1 149.0961 3.99
150.1035 C10H14O+ 1 150.1039 -2.82
151.0759 C9H11O2+ 1 151.0754 3.74
151.1123 C10H15O+ 1 151.1117 3.59
153.0916 C9H13O2+ 1 153.091 3.94
157.1018 C12H13+ 1 157.1012 4.18
159.0809 C11H11O+ 1 159.0804 3.08
159.1172 C12H15+ 1 159.1168 2.16
160.0879 C11H12O+ 1 160.0883 -2.29
161.0966 C11H13O+ 1 161.0961 3.04
161.1331 C12H17+ 1 161.1325 3.65
163.0758 C10H11O2+ 1 163.0754 2.66
163.1123 C11H15O+ 1 163.1117 3.54
165.0915 C10H13O2+ 1 165.091 3.16
165.128 C11H17O+ 1 165.1274 3.57
170.1095 C13H14+ 1 170.109 2.91
171.1172 C13H15+ 1 171.1168 2.46
172.0889 C12H12O+ 1 172.0883 3.4
173.0967 C12H13O+ 1 173.0961 3.38
173.1329 C13H17+ 1 173.1325 2.44
174.0669 C11H10O2+ 1 174.0675 -3.76
174.1043 C12H14O+ 1 174.1039 2.16
175.0755 C11H11O2+ 1 175.0754 1.09
175.1125 C12H15O+ 1 175.1117 4.09
175.1487 C13H19+ 1 175.1481 2.99
177.0913 C11H13O2+ 1 177.091 1.57
177.1281 C12H17O+ 1 177.1274 3.76
179.0707 C10H11O3+ 1 179.0703 2.5
179.1072 C11H15O2+ 1 179.1067 3.3
179.1438 C12H19O+ 1 179.143 4.11
181.0868 C10H13O3+ 1 181.0859 4.96
185.1331 C14H17+ 1 185.1325 3.46
187.1123 C13H15O+ 1 187.1117 3.18
189.0916 C12H13O2+ 1 189.091 3.16
189.128 C13H17O+ 1 189.1274 3.43
191.1073 C12H15O2+ 1 191.1067 3.48
191.1436 C13H19O+ 1 191.143 3.04
193.0865 C11H13O3+ 1 193.0859 2.8
193.1593 C13H21O+ 1 193.1587 2.95
195.1173 C15H15+ 1 195.1168 2.47
198.1045 C14H14O+ 1 198.1039 2.93
201.1281 C14H17O+ 1 201.1274 3.32
202.1348 C14H18O+ 1 202.1352 -1.84
203.1437 C14H19O+ 1 203.143 3.19
205.1228 C13H17O2+ 1 205.1223 2.44
213.1282 C15H17O+ 1 213.1274 3.76
219.1383 C14H19O2+ 1 219.138 1.4
221.1544 C14H21O2+ 1 221.1536 3.66
231.1389 C15H19O2+ 1 231.138 4.1
249.1492 C15H21O3+ 1 249.1485 2.9
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
55.9893 6380.1 24
67.0543 4109.2 15
69.07 28181.4 106
71.0494 9297.8 35
79.0545 3719.3 14
81.07 13097.3 49
83.0493 5363.6 20
83.0857 4173.6 15
91.0544 9363.3 35
93.0701 21795.6 82
95.0494 8669.1 32
95.0858 34214.2 129
97.0285 7111.7 26
97.065 16862.4 63
105.0703 28230.2 106
107.0859 57510.5 216
109.0651 50818.7 191
109.1016 19772.8 74
111.0807 16298.8 61
119.0859 83231.1 313
121.0651 43878.7 165
121.1016 44721.1 168
123.0809 55500.9 209
123.1172 18248.7 68
124.0885 3759.8 14
125.0599 8752.5 33
129.0705 5354.5 20
131.086 29096.7 109
133.1016 95486.4 360
135.0809 68152.6 256
135.1173 35798.4 134
137.0603 22828.5 86
137.0966 29634.6 111
139.0757 16282.5 61
143.0861 31134.1 117
145.1016 55829 210
147.0809 113168.1 426
147.1173 37689.6 142
149.0604 19732.4 74
149.0967 54105.1 204
150.1035 3054.6 11
151.0759 38710.6 145
151.1123 51993.1 196
153.0916 7940.1 29
157.1018 26896.3 101
159.0809 29449.3 111
159.1172 31227 117
160.0879 4673.8 17
161.0966 240477.7 906
161.1331 73409 276
163.0758 41458.9 156
163.1123 105016.8 396
165.0915 15261.5 57
165.128 10048.2 37
170.1095 16828.2 63
171.1172 21033.4 79
172.0889 6932.6 26
173.0967 32368.8 122
173.1329 31053.6 117
174.0669 3421.4 12
174.1043 4105 15
175.0755 13259.6 50
175.1125 27336 103
175.1487 104688.4 394
177.0913 16121.8 60
177.1281 23001.9 86
179.0707 12551.8 47
179.1072 33208.5 125
179.1438 9420.6 35
181.0868 17572.1 66
185.1331 44166.5 166
187.1123 11705 44
189.0916 23656 89
189.128 54072.6 203
191.1073 75369.5 284
191.1436 23551.4 88
193.0865 30686.1 115
193.1593 7240.3 27
195.1173 6490.9 24
198.1045 14005.6 52
201.1281 15699.7 59
202.1348 3698.3 13
203.1437 89008.9 335
205.1228 4805.5 18
213.1282 25568.8 96
219.1383 8168.2 30
221.1544 40746.3 153
231.1389 33019.4 124
249.1492 264925.4 999
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