ACCESSION: MSBNK-HBM4EU-HB004079
RECORD_TITLE: Eremofortin B; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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-0900000000-c66eda3d6c109de060f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 1 67.0542 0.76
69.07 C5H9+ 1 69.0699 1.12
71.0492 C4H7O+ 1 71.0491 1.26
79.0544 C6H7+ 1 79.0542 2.77
81.07 C6H9+ 1 81.0699 1.82
83.0494 C5H7O+ 1 83.0491 3.24
83.0857 C6H11+ 1 83.0855 1.94
91.0544 C7H7+ 1 91.0542 2.43
93.0701 C7H9+ 1 93.0699 2.56
95.0494 C6H7O+ 1 95.0491 2.73
95.0858 C7H11+ 1 95.0855 3.36
97.0288 C5H5O2+ 1 97.0284 3.92
97.0651 C6H9O+ 1 97.0648 2.81
105.0703 C8H9+ 1 105.0699 3.83
107.0859 C8H11+ 1 107.0855 3.25
109.0651 C7H9O+ 1 109.0648 3.12
109.1016 C8H13+ 1 109.1012 3.88
111.0809 C7H11O+ 1 111.0804 4.5
119.0859 C9H11+ 1 119.0855 3.33
121.0652 C8H9O+ 1 121.0648 3.18
121.1016 C9H13+ 1 121.1012 3.24
123.0809 C8H11O+ 1 123.0804 3.36
123.1172 C9H15+ 1 123.1168 3.41
124.0888 C8H12O+ 1 124.0883 3.96
125.0598 C7H9O2+ 1 125.0597 1.14
129.0704 C10H9+ 1 129.0699 4.38
131.086 C10H11+ 1 131.0855 3.74
133.0654 C9H9O+ 1 133.0648 4.22
133.1017 C10H13+ 1 133.1012 3.58
135.0809 C9H11O+ 1 135.0804 3.05
135.1171 C10H15+ 1 135.1168 2.19
137.0601 C8H9O2+ 1 137.0597 2.85
137.0965 C9H13O+ 1 137.0961 3.23
139.0756 C8H11O2+ 1 139.0754 1.73
143.086 C11H11+ 1 143.0855 3.15
145.1016 C11H13+ 1 145.1012 2.69
147.0809 C10H11O+ 1 147.0804 3.03
147.1173 C11H15+ 1 147.1168 3.28
149.0601 C9H9O2+ 1 149.0597 2.82
149.0966 C10H13O+ 1 149.0961 3.38
150.1033 C10H14O+ 1 150.1039 -3.94
151.0758 C9H11O2+ 1 151.0754 2.63
151.1122 C10H15O+ 1 151.1117 3.08
157.1016 C12H13+ 1 157.1012 2.82
159.0809 C11H11O+ 1 159.0804 2.6
159.1173 C12H15+ 1 159.1168 3.12
160.0885 C11H12O+ 1 160.0883 1.71
161.0966 C11H13O+ 1 161.0961 2.85
161.133 C12H17+ 1 161.1325 3.17
163.0758 C10H11O2+ 1 163.0754 2.85
163.1123 C11H15O+ 1 163.1117 3.45
165.0914 C10H13O2+ 1 165.091 2.61
165.1268 C11H17O+ 1 165.1274 -3.82
170.1094 C13H14+ 1 170.109 2.28
172.0891 C12H12O+ 1 172.0883 4.82
173.0964 C12H13O+ 1 173.0961 1.97
173.1329 C13H17+ 1 173.1325 2.18
174.0677 C11H10O2+ 1 174.0675 0.71
174.1047 C12H14O+ 1 174.1039 4.61
175.0762 C11H11O2+ 1 175.0754 4.66
175.1124 C12H15O+ 1 175.1117 3.91
175.1486 C13H19+ 1 175.1481 2.91
177.1282 C12H17O+ 1 177.1274 4.36
179.0707 C10H11O3+ 1 179.0703 2.24
179.1074 C11H15O2+ 1 179.1067 4.24
185.133 C14H17+ 1 185.1325 2.71
187.1123 C13H15O+ 1 187.1117 2.85
189.091 C12H13O2+ 1 189.091 -0.07
189.1278 C13H17O+ 1 189.1274 2.3
191.1072 C12H15O2+ 1 191.1067 2.92
193.0866 C11H13O3+ 1 193.0859 3.59
195.1174 C15H15+ 1 195.1168 2.71
198.1045 C14H14O+ 1 198.1039 2.85
201.1284 C14H17O+ 1 201.1274 4.84
202.1355 C14H18O+ 1 202.1352 1.26
203.1436 C14H19O+ 1 203.143 2.74
213.1273 C15H17O+ 1 213.1274 -0.47
221.1543 C14H21O2+ 1 221.1536 3.18
231.1387 C15H19O2+ 1 231.138 3.04
249.1496 C15H21O3+ 1 249.1485 4.25
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
67.0543 9429.5 45
69.07 49756.8 241
71.0492 8271.6 40
79.0544 10442.1 50
81.07 18688.8 90
83.0494 5548.3 26
83.0857 3798 18
91.0544 15519 75
93.0701 30152.2 146
95.0494 12536.4 60
95.0858 42171.2 204
97.0288 8155.8 39
97.0651 17240 83
105.0703 52188.8 252
107.0859 75503 365
109.0651 51344.6 248
109.1016 33831.9 163
111.0809 18671 90
119.0859 124277.8 602
121.0652 47061.5 228
121.1016 57522.3 278
123.0809 66241.5 321
123.1172 27501.7 133
124.0888 3773.7 18
125.0598 9113.4 44
129.0704 5972 28
131.086 35200.7 170
133.0654 23858.6 115
133.1017 121367.5 588
135.0809 78970.9 382
135.1171 29560.7 143
137.0601 19074.9 92
137.0965 23059.7 111
139.0756 13118 63
143.086 36414.9 176
145.1016 60612.2 293
147.0809 102490.9 496
147.1173 33749.5 163
149.0601 23765.6 115
149.0966 46429.8 225
150.1033 2749.3 13
151.0758 27923.4 135
151.1122 28748.4 139
157.1016 23728.9 115
159.0809 25915.5 125
159.1173 28358.6 137
160.0885 5457.3 26
161.0966 206099.3 999
161.133 53540.8 259
163.0758 36643 177
163.1123 66961.3 324
165.0914 10610.4 51
165.1268 4511.9 21
170.1094 26194.8 126
172.0891 10919.3 52
173.0964 22456.9 108
173.1329 27618 133
174.0677 6388.7 30
174.1047 6540.1 31
175.0762 10340.4 50
175.1124 20379.9 98
175.1486 56176.7 272
177.1282 17008.8 82
179.0707 7132.4 34
179.1074 29904.3 144
185.133 22106.9 107
187.1123 8918.6 43
189.091 8469 41
189.1278 27960.1 135
191.1072 41588 201
193.0866 23871.6 115
195.1174 3450.4 16
198.1045 8958.3 43
201.1284 6058.5 29
202.1355 2584 12
203.1436 35126 170
213.1273 8383.1 40
221.1543 11527.2 55
231.1387 10449.6 50
249.1496 52309.1 253
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