ACCESSION: MSBNK-LCSB-LU071505
RECORD_TITLE: Nootkatone; LC-ESI-QFT; MS2; CE: 75; 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 9938
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9933
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 10717630.125
MS$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$SPLASH: splash10-053u-9600000000-6e7ead114080944ed69b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.59
53.0386 C4H5+ 1 53.0386 -0.43
55.0178 C3H3O+ 1 55.0178 -0.03
55.0542 C4H7+ 1 55.0542 0.24
57.0335 C3H5O+ 1 57.0335 0.35
57.0699 C4H9+ 1 57.0699 0.21
59.0491 C3H7O+ 1 59.0491 0.08
65.0385 C5H5+ 1 65.0386 -0.49
66.0465 C5H6+ 1 66.0464 1.19
67.0542 C5H7+ 1 67.0542 -0.36
69.0334 C4H5O+ 1 69.0335 -0.65
69.0698 C5H9+ 1 69.0699 -0.55
71.049 C4H7O+ 1 71.0491 -2.19
77.0385 C6H5+ 1 77.0386 -1.32
78.0464 C6H6+ 1 78.0464 -0.07
79.0542 C6H7+ 1 79.0542 -0.3
80.0619 C6H8+ 1 80.0621 -1.67
81.0699 C6H9+ 1 81.0699 -0.08
83.0491 C5H7O+ 1 83.0491 -0.89
83.0855 C6H11+ 1 83.0855 -0.9
91.0542 C7H7+ 1 91.0542 0.18
92.0621 C7H8+ 1 92.0621 0.53
93.0699 C7H9+ 1 93.0699 0.22
94.0413 C6H6O+ 1 94.0413 -0.24
94.0778 C7H10+ 1 94.0777 0.81
95.0491 C6H7O+ 1 95.0491 -0.06
95.0855 C7H11+ 1 95.0855 -0.07
96.0573 C6H8O+ 1 96.057 3.23
97.0648 C6H9O+ 1 97.0648 0.07
103.0542 C8H7+ 1 103.0542 -0.45
104.0621 C8H8+ 1 104.0621 0.25
105.0699 C8H9+ 1 105.0699 0.21
106.0412 C7H6O+ 1 106.0413 -1.11
106.0775 C8H10+ 1 106.0777 -1.84
107.0491 C7H7O+ 1 107.0491 0
107.0855 C8H11+ 1 107.0855 -0.22
108.057 C7H8O+ 1 108.057 0.32
108.0933 C8H12+ 1 108.0934 -0.53
109.0648 C7H9O+ 1 109.0648 0.07
109.1012 C8H13+ 1 109.1012 0.28
111.0804 C7H11O+ 1 111.0804 -0.2
115.0542 C9H7+ 1 115.0542 -0.01
116.0618 C9H8+ 1 116.0621 -2.41
117.0698 C9H9+ 1 117.0699 -0.34
119.0855 C9H11+ 1 119.0855 0.19
120.0568 C8H8O+ 1 120.057 -1.24
120.0929 C9H12+ 1 120.0934 -3.47
121.0648 C8H9O+ 1 121.0648 -0.06
121.1012 C9H13+ 1 121.1012 0
122.0725 C8H10O+ 1 122.0726 -1.08
123.0804 C8H11O+ 1 123.0804 -0.42
123.1168 C9H15+ 1 123.1168 -0.37
125.096 C8H13O+ 1 125.0961 -0.78
128.0621 C10H8+ 1 128.0621 0.18
129.0698 C10H9+ 1 129.0699 -0.62
130.0777 C10H10+ 1 130.0777 0.11
131.0855 C10H11+ 1 131.0855 -0.1
132.0931 C10H12+ 1 132.0934 -1.81
133.0648 C9H9O+ 1 133.0648 0.12
133.1011 C10H13+ 1 133.1012 -0.4
134.0725 C9H10O+ 1 134.0726 -0.88
135.0804 C9H11O+ 1 135.0804 -0.29
135.1168 C10H15+ 1 135.1168 -0.35
136.0883 C9H12O+ 1 136.0883 0.18
137.0961 C9H13O+ 1 137.0961 -0.02
139.1118 C9H15O+ 1 139.1117 0.35
142.0776 C11H10+ 1 142.0777 -0.97
143.0855 C11H11+ 1 143.0855 -0.09
144.0934 C11H12+ 1 144.0934 0.14
145.1011 C11H13+ 1 145.1012 -0.37
146.0728 C10H10O+ 1 146.0726 1.38
146.1093 C11H14+ 1 146.109 2.26
147.0804 C10H11O+ 1 147.0804 -0.06
147.1166 C11H15+ 1 147.1168 -1.26
148.0881 C10H12O+ 1 148.0883 -1.17
149.0961 C10H13O+ 1 149.0961 0.29
149.1323 C11H17+ 1 149.1325 -1.1
150.1037 C10H14O+ 1 150.1039 -1.22
151.1114 C10H15O+ 1 151.1117 -2
157.1012 C12H13+ 1 157.1012 -0.02
158.1088 C12H14+ 1 158.109 -1.45
159.1168 C12H15+ 1 159.1168 0.02
161.096 C11H13O+ 1 161.0961 -0.26
161.1326 C12H17+ 1 161.1325 0.63
162.1036 C11H14O+ 1 162.1039 -2.03
163.1117 C11H15O+ 1 163.1117 -0.22
171.1168 C13H15+ 1 171.1168 -0.13
173.1323 C13H17+ 1 173.1325 -1.07
175.1117 C12H15O+ 1 175.1117 -0.37
175.148 C13H19+ 1 175.1481 -0.59
176.1195 C12H16O+ 1 176.1196 -0.18
177.1273 C12H17O+ 1 177.1274 -0.68
189.1274 C13H17O+ 1 189.1274 0.29
201.164 C15H21+ 1 201.1638 1.11
204.15 C14H20O+ 1 204.1509 -4.47
219.1739 C15H23O+ 1 219.1743 -2.11
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
53.0022 24831.4 24
53.0386 52243.9 50
55.0178 65789.9 63
55.0542 227838.2 220
57.0335 9327.6 9
57.0699 34527.3 33
59.0491 7575.2 7
65.0385 33906.7 32
66.0465 3532.7 3
67.0542 472052.4 457
69.0334 219866.8 213
69.0698 192878.5 187
71.049 8976.1 8
77.0385 9648.1 9
78.0464 5364 5
79.0542 434922.2 421
80.0619 5961.3 5
81.0699 1029933.4 999
83.0491 32312.4 31
83.0855 42580.3 41
91.0542 309984.7 300
92.0621 3438.9 3
93.0699 493670.7 478
94.0413 8456.4 8
94.0778 6193.2 6
95.0491 110864.5 107
95.0855 258062 250
96.0573 2345.9 2
97.0648 166218.6 161
103.0542 17100.4 16
104.0621 4895.3 4
105.0699 270324.6 262
106.0412 15951.5 15
106.0775 7239 7
107.0491 59142.6 57
107.0855 240476.1 233
108.057 12072.2 11
108.0933 3577.7 3
109.0648 86516.5 83
109.1012 120152 116
111.0804 252317.8 244
115.0542 23009.9 22
116.0618 13785.7 13
117.0698 86890.8 84
119.0855 191509.1 185
120.0568 3444.4 3
120.0929 2966.4 2
121.0648 131598.8 127
121.1012 110545.2 107
122.0725 11938.1 11
123.0804 96045.5 93
123.1168 50618.4 49
125.096 21704.2 21
128.0621 17288.7 16
129.0698 34129.2 33
130.0777 42372.5 41
131.0855 92587.6 89
132.0931 6458 6
133.0648 24110.4 23
133.1011 72713.5 70
134.0725 6385.5 6
135.0804 118894.7 115
135.1168 31872.9 30
136.0883 3217.2 3
137.0961 69163 67
139.1118 2304.1 2
142.0776 5173.3 5
143.0855 50526.8 49
144.0934 19639 19
145.1011 114958.5 111
146.0728 4045 3
146.1093 3398.8 3
147.0804 44198.5 42
147.1166 8311.5 8
148.0881 10350.5 10
149.0961 58226.4 56
149.1323 6813.5 6
150.1037 3208.4 3
151.1114 7909.1 7
157.1012 11985.8 11
158.1088 7831.5 7
159.1168 36440.6 35
161.096 123500.9 119
161.1326 14158.7 13
162.1036 6917.8 6
163.1117 140742.9 136
171.1168 5664.6 5
173.1323 7971.2 7
175.1117 9514.5 9
175.148 6583.8 6
176.1195 20254.4 19
177.1273 8069.9 7
189.1274 20676 20
201.164 2605.7 2
204.15 3043.3 2
219.1739 8694.9 8
//
