ACCESSION: MSBNK-HBM4EU-HB004010
RECORD_TITLE: Terrecyclic Acid; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0w31-0940000000-03cc0a3e71c254b340ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0698 C7H9+ 1 93.0699 -0.8
  95.0858 C7H11+ 1 95.0855 2.56
  105.0701 C8H9+ 1 105.0699 2.24
  107.0856 C8H11+ 1 107.0855 0.97
  109.0649 C7H9O+ 1 109.0648 0.95
  119.0857 C9H11+ 1 119.0855 1.34
  121.1014 C9H13+ 1 121.1012 1.54
  123.0808 C8H11O+ 1 123.0804 2.61
  131.0857 C10H11+ 1 131.0855 1.53
  133.0653 C9H9O+ 1 133.0648 4.11
  133.1013 C10H13+ 1 133.1012 1.06
  135.1174 C10H15+ 1 135.1168 4.34
  143.0858 C11H11+ 1 143.0855 1.98
  145.1014 C11H13+ 1 145.1012 1.85
  147.0807 C10H11O+ 1 147.0804 1.57
  147.117 C11H15+ 1 147.1168 1.31
  151.0754 C9H11O2+ 1 151.0754 0.01
  153.0916 C9H13O2+ 1 153.091 4.04
  157.1014 C12H13+ 1 157.1012 1.55
  159.117 C12H15+ 1 159.1168 1.11
  161.0963 C11H13O+ 1 161.0961 1.43
  161.1327 C12H17+ 1 161.1325 1.28
  165.0915 C10H13O2+ 1 165.091 2.79
  171.1176 C13H15+ 1 171.1168 4.33
  173.0963 C12H13O+ 1 173.0961 1.17
  175.0754 C11H11O2+ 1 175.0754 0.48
  175.1119 C12H15O+ 1 175.1117 0.69
  175.1484 C13H19+ 1 175.1481 1.77
  177.0906 C11H13O2+ 1 177.091 -2.4
  177.1275 C12H17O+ 1 177.1274 0.83
  179.0705 C10H11O3+ 1 179.0703 1.13
  185.1327 C14H17+ 1 185.1325 1.31
  187.1472 C14H19+ 1 187.1481 -4.78
  189.1276 C13H17O+ 1 189.1274 0.85
  193.0862 C11H13O3+ 1 193.0859 1.46
  203.1433 C14H19O+ 1 203.143 1.24
  207.1382 C13H19O2+ 1 207.138 1.23
  213.1281 C15H17O+ 1 213.1274 3.18
  221.154 C14H21O2+ 1 221.1536 1.66
  231.1382 C15H19O2+ 1 231.138 0.99
  249.1488 C15H21O3+ 1 249.1485 1.18
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  93.0698 4742.1 26
  95.0858 5028.4 28
  105.0701 27500.1 155
  107.0856 23182 130
  109.0649 5769.8 32
  119.0857 53406.2 301
  121.1014 8264.8 46
  123.0808 8655.3 48
  131.0857 10014.6 56
  133.0653 6684.6 37
  133.1013 44192.4 249
  135.1174 4232.9 23
  143.0858 12752.1 71
  145.1014 28312.2 159
  147.0807 100643.3 568
  147.117 31369.3 177
  151.0754 6298.7 35
  153.0916 5517.6 31
  157.1014 14718.4 83
  159.117 39266.9 221
  161.0963 66405.5 374
  161.1327 82222.5 464
  165.0915 11961.4 67
  171.1176 9806.2 55
  173.0963 4693.7 26
  175.0754 6696.6 37
  175.1119 25290.2 142
  175.1484 83452.7 471
  177.0906 4629.6 26
  177.1275 10823.7 61
  179.0705 4504.5 25
  185.1327 80753.1 455
  187.1472 4060.2 22
  189.1276 40742.4 229
  193.0862 27709.3 156
  203.1433 176981.7 999
  207.1382 15790.4 89
  213.1281 18282.7 103
  221.154 20769.7 117
  231.1382 119555.6 674
  249.1488 70792.4 399
//