ACCESSION: MSBNK-LCSB-LU071504
RECORD_TITLE: Nootkatone; LC-ESI-QFT; MS2; CE: 60; 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 9955
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9953
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 8141648.53125
MS$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$SPLASH: splash10-06sj-7900000000-3527f9eb9ce2acc85cc9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.16
53.0385 C4H5+ 1 53.0386 -1
55.0179 C3H3O+ 1 55.0178 0.18
55.0542 C4H7+ 1 55.0542 -0.11
57.0335 C3H5O+ 1 57.0335 -0.72
57.0699 C4H9+ 1 57.0699 0.07
59.0491 C3H7O+ 1 59.0491 -0.5
65.0386 C5H5+ 1 65.0386 -0.37
67.0542 C5H7+ 1 67.0542 -0.7
69.0334 C4H5O+ 1 69.0335 -0.65
69.0698 C5H9+ 1 69.0699 -0.66
71.0491 C4H7O+ 1 71.0491 -0.68
77.0385 C6H5+ 1 77.0386 -1.42
79.0542 C6H7+ 1 79.0542 -0.59
81.0699 C6H9+ 1 81.0699 -0.08
83.0492 C5H7O+ 1 83.0491 0.12
83.0855 C6H11+ 1 83.0855 -0.53
85.0647 C5H9O+ 1 85.0648 -1.15
91.0542 C7H7+ 1 91.0542 -0.4
93.0699 C7H9+ 1 93.0699 0.14
94.0774 C7H10+ 1 94.0777 -3.08
95.0492 C6H7O+ 1 95.0491 0.1
95.0855 C7H11+ 1 95.0855 -0.07
97.0648 C6H9O+ 1 97.0648 -0.01
103.0543 C8H7+ 1 103.0542 0.36
105.0699 C8H9+ 1 105.0699 0.21
106.0413 C7H6O+ 1 106.0413 0.11
106.0776 C8H10+ 1 106.0777 -1.12
107.0491 C7H7O+ 1 107.0491 -0.28
107.0855 C8H11+ 1 107.0855 -0.08
108.057 C7H8O+ 1 108.057 0.18
109.0648 C7H9O+ 1 109.0648 0.42
109.1012 C8H13+ 1 109.1012 0.21
111.0804 C7H11O+ 1 111.0804 -0.13
115.0545 C9H7+ 1 115.0542 2.31
116.062 C9H8+ 1 116.0621 -0.51
117.0698 C9H9+ 1 117.0699 -0.6
119.0855 C9H11+ 1 119.0855 0.19
121.0648 C8H9O+ 1 121.0648 0.07
121.1011 C9H13+ 1 121.1012 -0.32
122.0726 C8H10O+ 1 122.0726 -0.02
123.0804 C8H11O+ 1 123.0804 -0.36
123.1168 C9H15+ 1 123.1168 -0.37
125.0961 C8H13O+ 1 125.0961 0.14
129.0699 C10H9+ 1 129.0699 0.33
130.0777 C10H10+ 1 130.0777 0.11
131.0856 C10H11+ 1 131.0855 0.25
132.0936 C10H12+ 1 132.0934 1.65
133.0648 C9H9O+ 1 133.0648 0.35
133.1011 C10H13+ 1 133.1012 -0.52
134.0727 C9H10O+ 1 134.0726 0.37
135.0804 C9H11O+ 1 135.0804 -0.4
135.1168 C10H15+ 1 135.1168 -0.35
136.0886 C9H12O+ 1 136.0883 2.09
137.0961 C9H13O+ 1 137.0961 -0.13
138.104 C9H14O+ 1 138.1039 0.44
139.1118 C9H15O+ 1 139.1117 0.46
142.0778 C11H10+ 1 142.0777 0.96
143.0854 C11H11+ 1 143.0855 -0.62
144.0934 C11H12+ 1 144.0934 0.03
145.1011 C11H13+ 1 145.1012 -0.26
146.1086 C11H14+ 1 146.109 -2.44
147.0805 C10H11O+ 1 147.0804 0.36
147.1168 C11H15+ 1 147.1168 -0.33
148.0882 C10H12O+ 1 148.0883 -0.14
149.0961 C10H13O+ 1 149.0961 -0.12
149.1324 C11H17+ 1 149.1325 -0.49
150.1042 C10H14O+ 1 150.1039 1.93
151.1118 C10H15O+ 1 151.1117 0.32
157.101 C12H13+ 1 157.1012 -1.38
158.1091 C12H14+ 1 158.109 0.68
159.1168 C12H15+ 1 159.1168 0.02
161.0961 C11H13O+ 1 161.0961 -0.17
161.1324 C12H17+ 1 161.1325 -0.22
162.1038 C11H14O+ 1 162.1039 -0.53
163.1117 C11H15O+ 1 163.1117 -0.22
164.1199 C11H16O+ 1 164.1196 2.12
171.1167 C13H15+ 1 171.1168 -1.03
173.1326 C13H17+ 1 173.1325 0.52
175.1119 C12H15O+ 1 175.1117 0.85
175.1481 C13H19+ 1 175.1481 -0.16
176.1196 C12H16O+ 1 176.1196 -0.09
177.1273 C12H17O+ 1 177.1274 -0.76
177.1637 C13H21+ 1 177.1638 -0.38
189.1272 C13H17O+ 1 189.1274 -0.75
190.1345 C13H18O+ 1 190.1352 -3.78
201.1639 C15H21+ 1 201.1638 0.43
204.1511 C14H20O+ 1 204.1509 0.99
219.1745 C15H23O+ 1 219.1743 0.75
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
53.0022 10828.6 12
53.0385 18561.8 21
55.0179 35884.7 42
55.0542 120940.3 142
57.0335 6860 8
57.0699 40232.6 47
59.0491 3575.4 4
65.0386 9892.1 11
67.0542 299249.2 353
69.0334 178706.4 211
69.0698 201441.9 237
71.0491 9335.8 11
77.0385 4976.6 5
79.0542 201614.3 238
81.0699 845754.4 999
83.0492 33090.6 39
83.0855 55088 65
85.0647 3852.8 4
91.0542 109173.2 128
93.0699 406881.2 480
94.0774 2606.4 3
95.0492 46324.4 54
95.0855 270627.8 319
97.0648 204734.4 241
103.0543 6068 7
105.0699 162580.9 192
106.0413 9217.1 10
106.0776 2431.6 2
107.0491 42912.5 50
107.0855 257701.6 304
108.057 4349.5 5
109.0648 69910.5 82
109.1012 205730.6 243
111.0804 313705 370
115.0545 2916.2 3
116.062 4598.4 5
117.0698 49300 58
119.0855 172829.6 204
121.0648 110279.4 130
121.1011 178267.7 210
122.0726 4483.4 5
123.0804 97822.2 115
123.1168 131316 155
125.0961 33094.7 39
129.0699 9360.6 11
130.0777 17410 20
131.0856 81593 96
132.0936 5104.3 6
133.0648 7936.9 9
133.1011 84601.5 99
134.0727 3215.8 3
135.0804 154593.1 182
135.1168 76961.4 90
136.0886 2851.5 3
137.0961 106405.4 125
138.104 2623.1 3
139.1118 4552 5
142.0778 2841.8 3
143.0854 23986.8 28
144.0934 12786.4 15
145.1011 152240.9 179
146.1086 5041.2 5
147.0805 24255.3 28
147.1168 14671.3 17
148.0882 4204 4
149.0961 153018.8 180
149.1324 23552.9 27
150.1042 4448.1 5
151.1118 19600.2 23
157.101 5613.1 6
158.1091 5365.3 6
159.1168 77793.1 91
161.0961 74421.2 87
161.1324 54904.7 64
162.1038 14093.9 16
163.1117 345895.2 408
164.1199 4416.8 5
171.1167 5081.6 6
173.1326 22023.9 26
175.1119 7049.6 8
175.1481 20740.4 24
176.1196 57041.1 67
177.1273 27253.4 32
177.1637 6290.9 7
189.1272 14638.4 17
190.1345 3065.5 3
201.1639 23223.8 27
204.1511 8722.9 10
219.1745 73565.3 86
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