ACCESSION: MSBNK-LCSB-LU071506
RECORD_TITLE: Nootkatone; LC-ESI-QFT; MS2; CE: 90; 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 9896
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9891
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 7860499.84375
MS$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$SPLASH: splash10-05po-9400000000-792d8adbc4d24a9afc20
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.59
53.0386 C4H5+ 1 53.0386 0.15
55.0179 C3H3O+ 1 55.0178 0.67
55.0542 C4H7+ 1 55.0542 0.31
57.0334 C3H5O+ 1 57.0335 -1.12
57.0699 C4H9+ 1 57.0699 0.07
59.0491 C3H7O+ 1 59.0491 0.01
65.0385 C5H5+ 1 65.0386 -0.61
66.0463 C5H6+ 1 66.0464 -0.89
67.0542 C5H7+ 1 67.0542 -0.59
69.0335 C4H5O+ 1 69.0335 -0.54
69.0698 C5H9+ 1 69.0699 -0.66
71.0491 C4H7O+ 1 71.0491 -0.15
77.0386 C6H5+ 1 77.0386 -0.33
78.0463 C6H6+ 1 78.0464 -1.44
79.0542 C6H7+ 1 79.0542 -0.21
80.062 C6H8+ 1 80.0621 -0.34
81.0699 C6H9+ 1 81.0699 -0.08
83.0491 C5H7O+ 1 83.0491 -0.61
83.0855 C6H11+ 1 83.0855 -0.16
91.0542 C7H7+ 1 91.0542 0.1
92.0622 C7H8+ 1 92.0621 1.2
93.0699 C7H9+ 1 93.0699 0.22
94.0413 C6H6O+ 1 94.0413 -0.07
94.0777 C7H10+ 1 94.0777 0.16
95.0491 C6H7O+ 1 95.0491 0.02
95.0855 C7H11+ 1 95.0855 0.09
96.0569 C6H8O+ 1 96.057 -0.27
97.0648 C6H9O+ 1 97.0648 0.38
103.0542 C8H7+ 1 103.0542 0.22
104.062 C8H8+ 1 104.0621 -0.26
105.0699 C8H9+ 1 105.0699 0.21
106.0413 C7H6O+ 1 106.0413 -0.39
106.0778 C8H10+ 1 106.0777 0.6
107.0491 C7H7O+ 1 107.0491 0
107.0855 C8H11+ 1 107.0855 -0.29
108.0569 C7H8O+ 1 108.057 -0.31
108.0932 C8H12+ 1 108.0934 -1.31
109.0648 C7H9O+ 1 109.0648 0.14
109.1012 C8H13+ 1 109.1012 -0.07
111.0804 C7H11O+ 1 111.0804 -0.13
115.0542 C9H7+ 1 115.0542 0.12
116.0621 C9H8+ 1 116.0621 0.15
117.0699 C9H9+ 1 117.0699 -0.14
119.0856 C9H11+ 1 119.0855 0.25
120.0571 C8H8O+ 1 120.057 0.8
120.0936 C9H12+ 1 120.0934 2
121.0648 C8H9O+ 1 121.0648 0.01
121.1012 C9H13+ 1 121.1012 0.06
122.0726 C8H10O+ 1 122.0726 -0.27
123.0805 C8H11O+ 1 123.0804 0.14
123.1168 C9H15+ 1 123.1168 -0.3
125.0957 C8H13O+ 1 125.0961 -3.04
128.062 C10H8+ 1 128.0621 -0.17
129.0698 C10H9+ 1 129.0699 -0.5
130.0777 C10H10+ 1 130.0777 -0.13
131.0856 C10H11+ 1 131.0855 0.36
132.0931 C10H12+ 1 132.0934 -1.58
133.0648 C9H9O+ 1 133.0648 -0.11
133.1011 C10H13+ 1 133.1012 -0.63
134.0725 C9H10O+ 1 134.0726 -0.54
135.0804 C9H11O+ 1 135.0804 -0.63
135.1169 C10H15+ 1 135.1168 0.66
137.096 C9H13O+ 1 137.0961 -0.36
142.0778 C11H10+ 1 142.0777 0.53
143.0855 C11H11+ 1 143.0855 0.12
144.0935 C11H12+ 1 144.0934 0.99
145.1012 C11H13+ 1 145.1012 -0.16
146.0725 C10H10O+ 1 146.0726 -0.92
147.0803 C10H11O+ 1 147.0804 -1.2
147.1164 C11H15+ 1 147.1168 -2.81
148.088 C10H12O+ 1 148.0883 -2.1
149.096 C10H13O+ 1 149.0961 -0.43
151.1117 C10H15O+ 1 151.1117 -0.28
157.1011 C12H13+ 1 157.1012 -0.31
158.1088 C12H14+ 1 158.109 -1.16
159.1168 C12H15+ 1 159.1168 -0.27
161.0961 C11H13O+ 1 161.0961 0.02
161.1326 C12H17+ 1 161.1325 1.01
163.1119 C11H15O+ 1 163.1117 0.71
171.1167 C13H15+ 1 171.1168 -0.67
175.1117 C12H15O+ 1 175.1117 -0.45
176.1195 C12H16O+ 1 176.1196 -0.52
189.1275 C13H17O+ 1 189.1274 0.54
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
53.0022 43771.8 54
53.0386 103276.1 129
55.0179 73145.4 91
55.0542 292357.1 367
57.0334 10233.9 12
57.0699 20069.8 25
59.0491 2240.4 2
65.0385 61300.8 76
66.0463 7058.2 8
67.0542 484178.1 607
69.0335 176942.4 222
69.0698 125808.6 157
71.0491 5957.6 7
77.0386 18237.1 22
78.0463 12948.4 16
79.0542 575674.7 722
80.062 11655.7 14
81.0699 795784.8 999
83.0491 25571.8 32
83.0855 19453.3 24
91.0542 500981.4 628
92.0622 8187.3 10
93.0699 340140.3 427
94.0413 13431 16
94.0777 5071.9 6
95.0491 197284.3 247
95.0855 147442.1 185
96.0569 6469.2 8
97.0648 95982.2 120
103.0542 36500.2 45
104.062 7912.2 9
105.0699 293170.5 368
106.0413 13111.1 16
106.0778 10141.8 12
107.0491 62058.6 77
107.0855 133909.9 168
108.0569 15422.4 19
108.0932 2800.5 3
109.0648 70270.9 88
109.1012 44157 55
111.0804 130191.7 163
115.0542 45591.7 57
116.0621 17179.7 21
117.0699 90975.9 114
119.0856 132430.6 166
120.0571 5668.2 7
120.0936 3849.2 4
121.0648 106821.1 134
121.1012 35143.2 44
122.0726 11085.2 13
123.0805 46956.9 58
123.1168 10235.1 12
125.0957 6034.2 7
128.062 33884.2 42
129.0698 53408.2 67
130.0777 39179.8 49
131.0856 65398.9 82
132.0931 4091.1 5
133.0648 35943.3 45
133.1011 43022 54
134.0725 7392.4 9
135.0804 61238.3 76
135.1169 6255.8 7
137.096 20269.2 25
142.0778 9742.9 12
143.0855 49083 61
144.0935 12673.4 15
145.1012 43988.6 55
146.0725 11871.1 14
147.0803 38701.3 48
147.1164 3297.2 4
148.088 3793.8 4
149.096 14402 18
151.1117 3742.3 4
157.1011 6663.4 8
158.1088 2742.5 3
159.1168 8271.9 10
161.0961 73331.8 92
161.1326 5194.1 6
163.1119 25251.8 31
171.1167 4467.4 5
175.1117 3745.9 4
176.1195 4888.4 6
189.1275 13921.6 17
//
