ACCESSION: MSBNK-HBM4EU-HB003637
RECORD_TITLE: Eremofortin B; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: splash10-07wa-1900000000-3642e5619f38b0cb4009
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0699 C5H9+ 1 69.0699 -0.04
71.049 C4H7O+ 1 71.0491 -2.23
81.0699 C6H9+ 1 81.0699 -0.1
83.0491 C5H7O+ 1 83.0491 0.07
91.0543 C7H7+ 1 91.0542 0.82
93.0699 C7H9+ 1 93.0699 0.59
95.0493 C6H7O+ 1 95.0491 1.56
95.0857 C7H11+ 1 95.0855 1.55
97.065 C6H9O+ 1 97.0648 2.34
105.0701 C8H9+ 1 105.0699 2.15
107.0857 C8H11+ 1 107.0855 1.96
109.065 C7H9O+ 1 109.0648 1.58
111.0808 C7H11O+ 1 111.0804 2.91
119.0857 C9H11+ 1 119.0855 1.58
121.0649 C8H9O+ 1 121.0648 0.84
121.1014 C9H13+ 1 121.1012 1.84
123.0807 C8H11O+ 1 123.0804 2.12
123.1171 C9H15+ 1 123.1168 1.99
125.0599 C7H9O2+ 1 125.0597 1.23
131.0858 C10H11+ 1 131.0855 2.22
133.0652 C9H9O+ 1 133.0648 3.44
133.1014 C10H13+ 1 133.1012 1.88
135.0807 C9H11O+ 1 135.0804 1.84
135.1169 C10H15+ 1 135.1168 0.65
137.06 C8H9O2+ 1 137.0597 2.25
137.0967 C9H13O+ 1 137.0961 4.64
139.0753 C8H11O2+ 1 139.0754 -0.69
143.0858 C11H11+ 1 143.0855 2.24
145.1015 C11H13+ 1 145.1012 2.54
147.0807 C10H11O+ 1 147.0804 1.87
147.1172 C11H15+ 1 147.1168 2.54
149.0602 C9H9O2+ 1 149.0597 3.15
149.0964 C10H13O+ 1 149.0961 2.17
151.0757 C9H11O2+ 1 151.0754 2.6
151.112 C10H15O+ 1 151.1117 2.04
156.0935 C12H12+ 1 156.0934 1.17
157.1013 C12H13+ 1 157.1012 0.92
159.0807 C11H11O+ 1 159.0804 1.55
159.1173 C12H15+ 1 159.1168 2.84
161.0964 C11H13O+ 1 161.0961 1.89
161.1328 C12H17+ 1 161.1325 2.31
163.0756 C10H11O2+ 1 163.0754 1.42
163.1123 C11H15O+ 1 163.1117 3.33
165.0915 C10H13O2+ 1 165.091 2.89
170.1094 C13H14+ 1 170.109 2.51
171.081 C12H11O+ 1 171.0804 3.43
171.116 C13H15+ 1 171.1168 -4.65
172.0889 C12H12O+ 1 172.0883 3.58
173.0966 C12H13O+ 1 173.0961 2.76
173.1329 C13H17+ 1 173.1325 2.35
175.0755 C11H11O2+ 1 175.0754 0.67
175.112 C12H15O+ 1 175.1117 1.4
175.1483 C13H19+ 1 175.1481 0.92
177.0902 C11H13O2+ 1 177.091 -4.79
177.128 C12H17O+ 1 177.1274 3.69
179.107 C11H15O2+ 1 179.1067 2.06
181.0867 C10H13O3+ 1 181.0859 4.25
185.1327 C14H17+ 1 185.1325 1.45
187.111 C13H15O+ 1 187.1117 -4.03
189.0915 C12H13O2+ 1 189.091 2.46
189.1281 C13H17O+ 1 189.1274 3.55
191.107 C12H15O2+ 1 191.1067 1.67
191.144 C13H19O+ 1 191.143 4.98
193.0858 C11H13O3+ 1 193.0859 -0.47
198.1038 C14H14O+ 1 198.1039 -0.73
201.1271 C14H17O+ 1 201.1274 -1.26
203.1436 C14H19O+ 1 203.143 2.94
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
69.0699 39751 446
71.049 6541.4 73
81.0699 15741.3 176
83.0491 6161.8 69
91.0543 20198.6 226
93.0699 21465.5 241
95.0493 12097.2 135
95.0857 38787.2 435
97.065 9951.9 111
105.0701 44862.3 503
107.0857 58307.4 654
109.065 34439.5 386
111.0808 6531.3 73
119.0857 88931.3 999
121.0649 37666.8 423
121.1014 33063 371
123.0807 38218.9 429
123.1171 15284.4 171
125.0599 6461.6 72
131.0858 27814.4 312
133.0652 17507.7 196
133.1014 80129.6 900
135.0807 51060 573
135.1169 15171.2 170
137.06 10193.3 114
137.0967 12720.2 142
139.0753 7094.1 79
143.0858 24629 276
145.1015 36213.7 406
147.0807 47206.3 530
147.1172 18705 210
149.0602 15782.9 177
149.0964 23236.2 261
151.0757 10920.2 122
151.112 9959.1 111
156.0935 10099.4 113
157.1013 16654.7 187
159.0807 15586.5 175
159.1173 15786.7 177
161.0964 85456.9 959
161.1328 17462.2 196
163.0756 15676.7 176
163.1123 28609.9 321
165.0915 3870 43
170.1094 14867.8 167
171.081 4299 48
171.116 4183.2 46
172.0889 5320.3 59
173.0966 12853.7 144
173.1329 8899.2 99
175.0755 4199.5 47
175.112 11263.3 126
175.1483 15183.5 170
177.0902 2554.8 28
177.128 6548.9 73
179.107 10504.1 117
181.0867 3340.9 37
185.1327 6142.4 68
187.111 3937.6 44
189.0915 3806.3 42
189.1281 8633.1 96
191.107 11482.9 128
191.144 3644.5 40
193.0858 5545.8 62
198.1038 4713.8 52
201.1271 2081.2 23
203.1436 7892.8 88
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