ACCESSION: MSBNK-LCSB-LU071502
RECORD_TITLE: Nootkatone; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 715
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10005
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10003
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Nootkatone
CH$NAME: (4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₂O
CH$EXACT_MASS: 218.1671
CH$SMILES: C[C@@H]1CC(=O)C=C2CC[C@H](C[C@@]12C)C(C)=C
CH$IUPAC: InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
CH$LINK: CAS 4674-50-4
CH$LINK: CHEBI 81377
CH$LINK: KEGG C17914
CH$LINK: PUBCHEM CID:1268142
CH$LINK: INCHIKEY WTOYNNBCKUYIKC-JMSVASOKSA-N
CH$LINK: CHEMSPIDER 1064812

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.073 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 219.1743
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7477031.75
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 2.99.2

PK$SPLASH: splash10-014i-2970000000-87220e685a10acc7377e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 1.5
  55.0542 C4H7+ 1 55.0542 0.31
  57.0335 C3H5O+ 1 57.0335 0.55
  57.0699 C4H9+ 1 57.0699 0.54
  67.0541 C5H7+ 1 67.0542 -1.73
  69.0334 C4H5O+ 1 69.0335 -0.87
  69.0698 C5H9+ 1 69.0699 -0.88
  71.049 C4H7O+ 1 71.0491 -1.76
  77.0385 C6H5+ 1 77.0386 -1.62
  79.0541 C6H7+ 1 79.0542 -1.85
  81.0699 C6H9+ 1 81.0699 -0.08
  83.049 C5H7O+ 1 83.0491 -1.16
  83.0855 C6H11+ 1 83.0855 -0.35
  85.0647 C5H9O+ 1 85.0648 -0.52
  91.0541 C7H7+ 1 91.0542 -0.91
  93.0699 C7H9+ 1 93.0699 0.14
  95.0855 C7H11+ 1 95.0855 -0.15
  97.0648 C6H9O+ 1 97.0648 0.15
  97.101 C7H13+ 1 97.1012 -1.91
  99.0803 C6H11O+ 1 99.0804 -1.34
  105.0698 C8H9+ 1 105.0699 -0.37
  107.0855 C8H11+ 1 107.0855 -0.08
  109.0648 C7H9O+ 1 109.0648 0.14
  109.1012 C8H13+ 1 109.1012 0.14
  111.0804 C7H11O+ 1 111.0804 -0.13
  117.0699 C9H9+ 1 117.0699 0.45
  119.0855 C9H11+ 1 119.0855 -0.07
  121.0648 C8H9O+ 1 121.0648 -0.31
  121.1011 C9H13+ 1 121.1012 -0.25
  123.0804 C8H11O+ 1 123.0804 -0.17
  123.1168 C9H15+ 1 123.1168 -0.43
  125.0961 C8H13O+ 1 125.0961 0.32
  131.0856 C10H11+ 1 131.0855 0.6
  133.1012 C10H13+ 1 133.1012 0.17
  135.0804 C9H11O+ 1 135.0804 -0.4
  135.1168 C10H15+ 1 135.1168 -0.47
  137.0961 C9H13O+ 1 137.0961 -0.02
  139.1119 C9H15O+ 1 139.1117 1.44
  145.1011 C11H13+ 1 145.1012 -0.26
  147.1169 C11H15+ 1 147.1168 0.19
  149.0961 C10H13O+ 1 149.0961 0.08
  149.1325 C11H17+ 1 149.1325 0.02
  151.1119 C10H15O+ 1 151.1117 0.93
  159.1168 C12H15+ 1 159.1168 -0.36
  161.1325 C12H17+ 1 161.1325 -0.03
  162.104 C11H14O+ 1 162.1039 0.41
  163.1117 C11H15O+ 1 163.1117 -0.32
  173.1325 C13H17+ 1 173.1325 0.25
  175.1481 C13H19+ 1 175.1481 0.02
  176.1196 C12H16O+ 1 176.1196 0.17
  177.1274 C12H17O+ 1 177.1274 0.1
  177.1637 C13H21+ 1 177.1638 -0.38
  191.1437 C13H19O+ 1 191.143 3.69
  191.1796 C14H23+ 1 191.1794 0.93
  201.1638 C15H21+ 1 201.1638 -0.1
  204.1505 C14H20O+ 1 204.1509 -1.78
  219.1743 C15H23O+ 1 219.1743 -0.16
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  55.0179 2400.2 1
  55.0542 12470.4 5
  57.0335 2844.3 1
  57.0699 9739.1 4
  67.0541 25994.8 11
  69.0334 39459.3 17
  69.0698 46438.3 20
  71.049 4104.7 1
  77.0385 2315.6 1
  79.0541 17803 7
  81.0699 276009.7 122
  83.049 9563.3 4
  83.0855 47103.7 20
  85.0647 5183.8 2
  91.0541 2598.8 1
  93.0699 69089.6 30
  95.0855 168521.7 74
  97.0648 125393.6 55
  97.101 12539.3 5
  99.0803 4154.4 1
  105.0698 35269.9 15
  107.0855 99968.8 44
  109.0648 36046 16
  109.1012 217419.4 96
  111.0804 203604.8 90
  117.0699 4714.3 2
  119.0855 71454.3 31
  121.0648 37694.5 16
  121.1011 120264.2 53
  123.0804 57988 25
  123.1168 185784.4 82
  125.0961 39280.1 17
  131.0856 25085 11
  133.1012 36014.6 16
  135.0804 155605.7 69
  135.1168 114350.3 50
  137.0961 67016.4 29
  139.1119 10397.6 4
  145.1011 110363.5 49
  147.1169 16778.5 7
  149.0961 230181.6 102
  149.1325 50731.1 22
  151.1119 19666.5 8
  159.1168 105495.2 46
  161.1325 155827.8 69
  162.104 2422.8 1
  163.1117 516731.6 229
  173.1325 42991.1 19
  175.1481 38920 17
  176.1196 19735.9 8
  177.1274 72447.5 32
  177.1637 46935.9 20
  191.1437 2269.8 1
  191.1796 21829.9 9
  201.1638 188373.3 83
  204.1505 3859.7 1
  219.1743 2248358.2 999
//