ACCESSION: MSBNK-HBM4EU-HB003824
RECORD_TITLE: Terrecyclic Acid; 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 103

CH$NAME: Terrecyclic Acid
CH$NAME: 11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₀O₃
CH$EXACT_MASS: 248.1412
CH$SMILES: CC1(CC23C(CCC1C2CC(=O)C3=C)C(=O)O)C
CH$IUPAC: InChI=1S/C15H20O3/c1-8-12(16)6-11-9-4-5-10(13(17)18)15(8,11)7-14(9,2)3/h9-11H,1,4-7H2,2-3H3,(H,17,18)
CH$LINK: CAS 83058-94-0
CH$LINK: PUBCHEM CID:5148579
CH$LINK: INCHIKEY SMAWCSOVJJHIOI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4321994

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 20.486 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$FOCUSED_ION: BASE_PEAK 249.1493
MS$FOCUSED_ION: PRECURSOR_M/Z 249.1485
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7451942.437256
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$SPLASH: splash10-0j4j-0910000000-3544e48236fe9f25cd12
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0702 C8H9+ 1 105.0699 2.81
  107.0858 C8H11+ 1 107.0855 2.82
  109.065 C7H9O+ 1 109.0648 2.35
  119.0858 C9H11+ 1 119.0855 1.96
  121.1014 C9H13+ 1 121.1012 1.52
  133.1014 C10H13+ 1 133.1012 1.88
  145.1015 C11H13+ 1 145.1012 1.91
  147.0808 C10H11O+ 1 147.0804 2.29
  147.1172 C11H15+ 1 147.1168 2.44
  159.1171 C12H15+ 1 159.1168 1.78
  161.0964 C11H13O+ 1 161.0961 1.61
  161.1329 C12H17+ 1 161.1325 2.79
  165.0913 C10H13O2+ 1 165.091 2.06
  171.1171 C13H15+ 1 171.1168 1.42
  175.1123 C12H15O+ 1 175.1117 3.15
  175.1485 C13H19+ 1 175.1481 2.22
  177.1277 C12H17O+ 1 177.1274 1.63
  185.1328 C14H17+ 1 185.1325 1.95
  189.1279 C13H17O+ 1 189.1274 2.82
  193.0861 C11H13O3+ 1 193.0859 0.87
  203.1434 C14H19O+ 1 203.143 1.67
  207.1374 C13H19O2+ 1 207.138 -2.47
  213.1283 C15H17O+ 1 213.1274 4.17
  221.1541 C14H21O2+ 1 221.1536 2.38
  231.1384 C15H19O2+ 1 231.138 1.96
  249.1491 C15H21O3+ 1 249.1485 2.52
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  105.0702 39705.7 352
  107.0858 28491.5 252
  109.065 8584.1 76
  119.0858 91452.9 811
  121.1014 14865.7 131
  133.1014 70764.3 627
  145.1015 39087.9 346
  147.0808 112594.5 999
  147.1172 44480.7 394
  159.1171 43441.4 385
  161.0964 62862.3 557
  161.1329 100920.2 895
  165.0913 11711.9 103
  171.1171 13603 120
  175.1123 21447.8 190
  175.1485 78001.4 692
  177.1277 12844.2 113
  185.1328 77338.6 686
  189.1279 32025.7 284
  193.0861 20339 180
  203.1434 100687.6 893
  207.1374 5789.4 51
  213.1283 10018 88
  221.1541 6328.8 56
  231.1384 41722.5 370
  249.1491 16975.4 150
//