ACCESSION: MSBNK-HBM4EU-HB004009
RECORD_TITLE: Terrecyclic Acid; 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 1030

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 20.565 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$FOCUSED_ION: BASE_PEAK 249.149
MS$FOCUSED_ION: PRECURSOR_M/Z 249.1485
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11458500.30566
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$SPLASH: splash10-0f7k-0690000000-67a204852a3d68116640
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0703 C7H9+ 1 93.0699 4.29
  95.0853 C7H11+ 1 95.0855 -2.82
  105.0701 C8H9+ 1 105.0699 2.31
  107.0857 C8H11+ 1 107.0855 1.32
  109.065 C7H9O+ 1 109.0648 2.28
  119.0856 C9H11+ 1 119.0855 0.7
  121.1012 C9H13+ 1 121.1012 0.09
  123.0802 C8H11O+ 1 123.0804 -2.35
  131.0855 C10H11+ 1 131.0855 -0.1
  133.0648 C9H9O+ 1 133.0648 0.44
  133.1013 C10H13+ 1 133.1012 0.95
  135.1166 C10H15+ 1 135.1168 -1.65
  143.086 C11H11+ 1 143.0855 3.37
  145.1014 C11H13+ 1 145.1012 1.33
  147.0805 C10H11O+ 1 147.0804 0.64
  147.1169 C11H15+ 1 147.1168 0.48
  151.0753 C9H11O2+ 1 151.0754 -0.7
  153.091 C9H13O2+ 1 153.091 0.05
  157.1016 C12H13+ 1 157.1012 2.43
  159.117 C12H15+ 1 159.1168 1.11
  161.0961 C11H13O+ 1 161.0961 0.29
  161.1327 C12H17+ 1 161.1325 1.09
  165.0909 C10H13O2+ 1 165.091 -0.35
  171.1176 C13H15+ 1 171.1168 4.69
  173.0955 C12H13O+ 1 173.0961 -3.41
  175.076 C11H11O2+ 1 175.0754 3.7
  175.1117 C12H15O+ 1 175.1117 -0.09
  175.1483 C13H19+ 1 175.1481 0.9
  177.0915 C11H13O2+ 1 177.091 2.52
  177.1276 C12H17O+ 1 177.1274 1.35
  179.0705 C10H11O3+ 1 179.0703 1.05
  185.1327 C14H17+ 1 185.1325 1.15
  187.1477 C14H19+ 1 187.1481 -2.33
  189.1274 C13H17O+ 1 189.1274 0.12
  193.086 C11H13O3+ 1 193.0859 0.43
  203.1432 C14H19O+ 1 203.143 0.64
  207.1382 C13H19O2+ 1 207.138 1.15
  213.127 C15H17O+ 1 213.1274 -1.83
  221.1537 C14H21O2+ 1 221.1536 0.35
  231.1381 C15H19O2+ 1 231.138 0.6
  249.1486 C15H21O3+ 1 249.1485 0.51
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  93.0703 2071.5 5
  95.0853 3467.7 9
  105.0701 21513.9 60
  107.0857 15391.3 43
  109.065 7405.3 20
  119.0856 43318.8 122
  121.1012 9049.7 25
  123.0802 4025.8 11
  131.0855 7528.1 21
  133.0648 4049.6 11
  133.1013 33895.2 95
  135.1166 3330.7 9
  143.086 4256.4 11
  145.1014 16077.9 45
  147.0805 79078.6 222
  147.1169 28608.2 80
  151.0753 6993.9 19
  153.091 5728.8 16
  157.1016 7313.9 20
  159.117 35480.2 99
  161.0961 61454 173
  161.1327 52773.4 148
  165.0909 9136.2 25
  171.1176 7753.3 21
  173.0955 3184.4 8
  175.076 5887.7 16
  175.1117 28905.1 81
  175.1483 73683.5 207
  177.0915 4925 13
  177.1276 11782.9 33
  179.0705 9794.8 27
  185.1327 59454.6 167
  187.1477 5395.2 15
  189.1274 50791.4 143
  193.086 35365.1 99
  203.1432 271421.8 764
  207.1382 25775.7 72
  213.127 18981.1 53
  221.1537 52720.8 148
  231.1381 313663.1 883
  249.1486 354640.9 999
//