ACCESSION: MSBNK-HBM4EU-HB003822
RECORD_TITLE: Terrecyclic Acid; LC-ESI-ITFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-0002-0090000000-6416f55ac3913bf4e5ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.1018 C10H13+ 1 133.1012 4.64
  147.0798 C10H11O+ 1 147.0804 -4.45
  159.1171 C12H15+ 1 159.1168 1.78
  161.096 C11H13O+ 1 161.0961 -0.57
  175.1485 C13H19+ 1 175.1481 1.96
  189.1282 C13H17O+ 1 189.1274 4.27
  203.1434 C14H19O+ 1 203.143 1.97
  221.1543 C14H21O2+ 1 221.1536 3
  231.1386 C15H19O2+ 1 231.138 2.82
  249.1492 C15H21O3+ 1 249.1485 2.59
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  133.1018 2416.3 1
  147.0798 2558.1 1
  159.1171 5389.8 2
  161.096 6932.6 3
  175.1485 2757 1
  189.1282 8411.4 4
  203.1434 33293.8 18
  221.1543 40028 22
  231.1386 234990.7 130
  249.1492 1799889.5 999
//