ACCESSION: MSBNK-HBM4EU-HB003823
RECORD_TITLE: Terrecyclic Acid; LC-ESI-ITFT; MS2; CE: 20%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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$SPLASH: splash10-000t-0190000000-1751c47d929a7305f0af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0701 C8H9+ 1 105.0699 2.59
  107.0854 C8H11+ 1 107.0855 -1.46
  109.0644 C7H9O+ 1 109.0648 -3.46
  119.0858 C9H11+ 1 119.0855 2.47
  121.1016 C9H13+ 1 121.1012 3.67
  133.1013 C10H13+ 1 133.1012 1.08
  145.1015 C11H13+ 1 145.1012 2.44
  147.0806 C10H11O+ 1 147.0804 1.36
  147.1173 C11H15+ 1 147.1168 3.06
  159.1172 C12H15+ 1 159.1168 2.17
  161.0964 C11H13O+ 1 161.0961 2.08
  161.133 C12H17+ 1 161.1325 3.17
  165.0918 C10H13O2+ 1 165.091 4.83
  171.1168 C13H15+ 1 171.1168 -0.01
  175.1123 C12H15O+ 1 175.1117 2.97
  175.1485 C13H19+ 1 175.1481 2.14
  177.1275 C12H17O+ 1 177.1274 0.68
  185.1331 C14H17+ 1 185.1325 3.1
  189.1278 C13H17O+ 1 189.1274 2.01
  193.0863 C11H13O3+ 1 193.0859 1.9
  203.1434 C14H19O+ 1 203.143 1.97
  207.1381 C13H19O2+ 1 207.138 0.7
  213.1279 C15H17O+ 1 213.1274 2.38
  221.154 C14H21O2+ 1 221.1536 1.9
  231.1384 C15H19O2+ 1 231.138 1.76
  249.149 C15H21O3+ 1 249.1485 1.91
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  105.0701 7431 8
  107.0854 5445.3 6
  109.0644 3411.2 4
  119.0858 17150.6 20
  121.1016 3302.1 3
  133.1013 12486.6 14
  145.1015 5889.8 6
  147.0806 31014.2 36
  147.1173 11573.7 13
  159.1172 22367 26
  161.0964 40727.4 47
  161.133 15204.4 17
  165.0918 5571.5 6
  171.1168 3526.4 4
  175.1123 12374.7 14
  175.1485 31021.7 36
  177.1275 4435.8 5
  185.1331 22725.4 26
  189.1278 32227.1 37
  193.0863 23155.1 27
  203.1434 197544.6 232
  207.1381 12834.6 15
  213.1279 8197.8 9
  221.154 83896.4 98
  231.1384 445063.6 523
  249.149 850079.1 999
//