ACCESSION: MSBNK-HBM4EU-HB004008
RECORD_TITLE: Terrecyclic Acid; LC-ESI-ITFT; MS2; CE: 40%; 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 40 % (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$SPLASH: splash10-0002-0090000000-ad231e573503bf7136d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
95.086 C7H11+ 1 95.0855 4.8
105.0703 C8H9+ 1 105.0699 4.05
119.086 C9H11+ 1 119.0855 3.78
133.1018 C10H13+ 1 133.1012 4.96
147.0804 C10H11O+ 1 147.0804 -0.29
159.1168 C12H15+ 1 159.1168 -0.04
161.0965 C11H13O+ 1 161.0961 2.75
161.1331 C12H17+ 1 161.1325 3.84
165.0909 C10H13O2+ 1 165.091 -0.72
175.1119 C12H15O+ 1 175.1117 0.86
175.1484 C13H19+ 1 175.1481 1.43
179.0707 C10H11O3+ 1 179.0703 2.24
185.1316 C14H17+ 1 185.1325 -4.7
189.1274 C13H17O+ 1 189.1274 0.2
193.0867 C11H13O3+ 1 193.0859 3.91
203.1432 C14H19O+ 1 203.143 0.87
207.139 C13H19O2+ 1 207.138 4.84
213.1275 C15H17O+ 1 213.1274 0.46
221.154 C14H21O2+ 1 221.1536 1.59
231.1382 C15H19O2+ 1 231.138 0.86
249.1487 C15H21O3+ 1 249.1485 0.69
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
95.086 1907.3 1
105.0703 2571.5 1
119.086 8134.9 4
133.1018 3719.6 2
147.0804 5892 3
159.1168 14436.4 8
161.0965 14273.8 8
161.1331 4342.5 2
165.0909 3213.4 1
175.1119 3659.7 2
175.1484 7586.7 4
179.0707 2139.4 1
185.1316 4647 2
189.1274 16710.3 9
193.0867 6106.1 3
203.1432 75189.1 44
207.139 4418 2
213.1275 4906.1 2
221.154 71177.9 42
231.1382 372562.2 222
249.1487 1676507.4 999
//
