ACCESSION: MSBNK-HBM4EU-HB003633
RECORD_TITLE: Eremofortin A; 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 51

CH$NAME: Eremofortin A
CH$NAME: (3,3`,3`,3a-tetramethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2`-oxirane]-2-yl) acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₂O₅
CH$EXACT_MASS: 306.1467
CH$SMILES: CC1C(C2C(O2)C3=CC(=O)C4(CC13C)C(O4)(C)C)OC(=O)C
CH$IUPAC: InChI=1S/C17H22O5/c1-8-12(20-9(2)18)14-13(21-14)10-6-11(19)17(7-16(8,10)5)15(3,4)22-17/h6,8,12-14H,7H2,1-5H3
CH$LINK: CAS 62445-06-1
CH$LINK: PUBCHEM CID:78178666
CH$LINK: INCHIKEY NQRGNSMJSDQOED-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 15.832 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$FOCUSED_ION: BASE_PEAK 307.1542
MS$FOCUSED_ION: PRECURSOR_M/Z 307.154
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10341978.54785
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$SPLASH: splash10-004i-0940000000-c7aae9591f76b077e229
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0856 C8H11+ 1 107.0855 0.62
  119.085 C9H11+ 1 119.0855 -4.19
  121.0649 C8H9O+ 1 121.0648 0.86
  121.101 C9H13+ 1 121.1012 -1.29
  131.0854 C10H11+ 1 131.0855 -1.27
  133.1011 C10H13+ 1 133.1012 -0.84
  135.0803 C9H11O+ 1 135.0804 -1.05
  143.0849 C11H11+ 1 143.0855 -4.46
  145.1006 C11H13+ 1 145.1012 -4.13
  147.08 C10H11O+ 1 147.0804 -2.93
  149.0961 C10H13O+ 1 149.0961 0.12
  151.0753 C9H11O2+ 1 151.0754 -0.59
  151.1121 C10H15O+ 1 151.1117 2.58
  159.0804 C11H11O+ 1 159.0804 -0.56
  159.1167 C12H15+ 1 159.1168 -1
  161.0958 C11H13O+ 1 161.0961 -1.65
  163.0752 C10H11O2+ 1 163.0754 -1.17
  163.1113 C11H15O+ 1 163.1117 -2.81
  172.0888 C12H12O+ 1 172.0883 2.99
  173.0967 C12H13O+ 1 173.0961 3.77
  173.1322 C13H17+ 1 173.1325 -1.74
  175.1114 C12H15O+ 1 175.1117 -2.19
  176.1201 C12H16O+ 1 176.1196 3.21
  177.0908 C11H13O2+ 1 177.091 -1.24
  177.128 C12H17O+ 1 177.1274 3.63
  183.1174 C14H15+ 1 183.1168 3.11
  186.1039 C13H14O+ 1 186.1039 -0.12
  187.1115 C13H15O+ 1 187.1117 -1.16
  188.1197 C13H16O+ 1 188.1196 0.89
  189.0903 C12H13O2+ 1 189.091 -3.82
  191.1429 C13H19O+ 1 191.143 -0.67
  195.1016 C11H15O3+ 1 195.1016 0.37
  201.1271 C14H17O+ 1 201.1274 -1.34
  205.1222 C13H17O2+ 1 205.1223 -0.39
  211.1124 C15H15O+ 1 211.1117 3.32
  219.1378 C14H19O2+ 1 219.138 -0.65
  222.1245 C13H18O3+ 1 222.125 -2.53
  229.1219 C15H17O2+ 1 229.1223 -1.66
  247.1325 C15H19O3+ 1 247.1329 -1.66
  265.1429 C15H21O4+ 1 265.1434 -1.97
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  107.0856 2377.5 17
  119.085 3485.6 25
  121.0649 2496.2 18
  121.101 3509.3 25
  131.0854 7635.2 55
  133.1011 4972 36
  135.0803 14289.8 103
  143.0849 4206.8 30
  145.1006 3993.4 29
  147.08 2525 18
  149.0961 26785.2 194
  151.0753 5766.7 41
  151.1121 3807.2 27
  159.0804 12225.9 88
  159.1167 19514.3 141
  161.0958 28664.5 208
  163.0752 8040.2 58
  163.1113 2981.9 21
  172.0888 3428.2 24
  173.0967 5423.4 39
  173.1322 22650.4 164
  175.1114 4776.3 34
  176.1201 2893.6 21
  177.0908 137341.8 999
  177.128 11428.3 83
  183.1174 5736.5 41
  186.1039 7318.3 53
  187.1115 29778.7 216
  188.1197 3653.6 26
  189.0903 10127.6 73
  191.1429 10610.9 77
  195.1016 5241.8 38
  201.1271 47160 343
  205.1222 38794.2 282
  211.1124 4456.5 32
  219.1378 13454.7 97
  222.1245 6643.7 48
  229.1219 40119 291
  247.1325 43165.8 313
  265.1429 22311.9 162
//