ACCESSION: MSBNK-LCSB-LU071501
RECORD_TITLE: Nootkatone; LC-ESI-QFT; MS2; CE: 15; 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 10012
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10011
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 6382569.625
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$SPLASH: splash10-014i-1490000000-5c7909e252f81b5b1f6e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.65
  57.0699 C4H9+ 1 57.0699 -0.26
  67.0542 C5H7+ 1 67.0542 -0.7
  69.0334 C4H5O+ 1 69.0335 -1.76
  69.0698 C5H9+ 1 69.0699 -1.76
  79.0541 C6H7+ 1 79.0542 -2.14
  81.0698 C6H9+ 1 81.0699 -0.64
  83.049 C5H7O+ 1 83.0491 -1.53
  83.0854 C6H11+ 1 83.0855 -1.08
  93.0698 C7H9+ 1 93.0699 -0.52
  95.0855 C7H11+ 1 95.0855 -0.47
  97.0648 C6H9O+ 1 97.0648 -0.09
  97.1011 C7H13+ 1 97.1012 -0.73
  105.0698 C8H9+ 1 105.0699 -0.44
  107.0855 C8H11+ 1 107.0855 -0.43
  109.0647 C7H9O+ 1 109.0648 -0.42
  109.1011 C8H13+ 1 109.1012 -0.35
  111.0804 C7H11O+ 1 111.0804 -0.41
  119.0855 C9H11+ 1 119.0855 0.06
  121.0648 C8H9O+ 1 121.0648 -0.18
  121.1011 C9H13+ 1 121.1012 -0.63
  123.0804 C8H11O+ 1 123.0804 -0.61
  123.1167 C9H15+ 1 123.1168 -0.8
  125.096 C8H13O+ 1 125.0961 -0.72
  131.0854 C10H11+ 1 131.0855 -0.68
  133.1011 C10H13+ 1 133.1012 -0.29
  135.0804 C9H11O+ 1 135.0804 -0.63
  135.1168 C10H15+ 1 135.1168 -0.47
  137.096 C9H13O+ 1 137.0961 -0.91
  139.1116 C9H15O+ 1 139.1117 -1.19
  145.1012 C11H13+ 1 145.1012 -0.16
  147.1168 C11H15+ 1 147.1168 -0.22
  149.0961 C10H13O+ 1 149.0961 -0.23
  149.1324 C11H17+ 1 149.1325 -0.28
  151.1119 C10H15O+ 1 151.1117 1.33
  159.1168 C12H15+ 1 159.1168 -0.36
  161.1324 C12H17+ 1 161.1325 -0.32
  163.1116 C11H15O+ 1 163.1117 -0.6
  173.1324 C13H17+ 1 173.1325 -0.19
  175.1481 C13H19+ 1 175.1481 -0.42
  176.1194 C12H16O+ 1 176.1196 -0.7
  177.1273 C12H17O+ 1 177.1274 -0.59
  177.1636 C13H21+ 1 177.1638 -1.24
  191.1791 C14H23+ 1 191.1794 -1.7
  201.1637 C15H21+ 1 201.1638 -0.33
  219.1742 C15H23O+ 1 219.1743 -0.57
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  55.0543 4773.6 1
  57.0699 4979.1 1
  67.0542 9812.4 2
  69.0334 16686.8 4
  69.0698 19363.5 4
  79.0541 5171.7 1
  81.0698 190054.1 45
  83.049 4816.6 1
  83.0854 27024 6
  93.0698 35043.6 8
  95.0855 115987.2 27
  97.0648 77243.8 18
  97.1011 8182.8 1
  105.0698 23095.1 5
  107.0855 67375.7 16
  109.0647 24803.2 5
  109.1011 160622.1 38
  111.0804 136883.4 33
  119.0855 51589 12
  121.0648 22160.2 5
  121.1011 73890.6 17
  123.0804 43382.6 10
  123.1167 137091.7 33
  125.096 32090.7 7
  131.0854 19980.7 4
  133.1011 23684.6 5
  135.0804 132682.9 32
  135.1168 84983 20
  137.096 41238.9 9
  139.1116 14745.7 3
  145.1012 87573 21
  147.1168 17717.7 4
  149.0961 150518.1 36
  149.1324 36544 8
  151.1119 10979.9 2
  159.1168 92486.6 22
  161.1324 123896 29
  163.1116 376247.5 90
  173.1324 39280.6 9
  175.1481 38581.6 9
  176.1194 6343.3 1
  177.1273 58785.7 14
  177.1636 43341.5 10
  191.1791 19729.2 4
  201.1637 228372.9 55
  219.1742 4138942.5 999
//