ACCESSION: MSBNK-LCSB-LU071503
RECORD_TITLE: Nootkatone; LC-ESI-QFT; MS2; CE: 45; 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 9989
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9984
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 8193319.9375
MS$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$SPLASH: splash10-090s-4910000000-8f3191361d7ca229546b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.45
53.0386 C4H5+ 1 53.0386 -0.21
55.0178 C3H3O+ 1 55.0178 -0.58
55.0542 C4H7+ 1 55.0542 -0.66
57.0334 C3H5O+ 1 57.0335 -1.59
57.0698 C4H9+ 1 57.0699 -0.53
65.0385 C5H5+ 1 65.0386 -1.43
67.0542 C5H7+ 1 67.0542 -0.82
69.0334 C4H5O+ 1 69.0335 -0.98
69.0698 C5H9+ 1 69.0699 -0.99
71.049 C4H7O+ 1 71.0491 -1.54
77.0383 C6H5+ 1 77.0386 -3.8
79.0542 C6H7+ 1 79.0542 -0.79
81.0699 C6H9+ 1 81.0699 -0.26
83.0491 C5H7O+ 1 83.0491 -0.24
83.0855 C6H11+ 1 83.0855 -0.53
85.0648 C5H9O+ 1 85.0648 -0.43
91.0541 C7H7+ 1 91.0542 -1.58
93.0699 C7H9+ 1 93.0699 -0.11
95.0491 C6H7O+ 1 95.0491 -0.54
95.0855 C7H11+ 1 95.0855 -0.39
97.0648 C6H9O+ 1 97.0648 -0.32
97.1012 C7H13+ 1 97.1012 0.45
99.0805 C6H11O+ 1 99.0804 0.89
105.0698 C8H9+ 1 105.0699 -0.37
107.0491 C7H7O+ 1 107.0491 0
107.0855 C8H11+ 1 107.0855 -0.43
109.0648 C7H9O+ 1 109.0648 0.07
109.1012 C8H13+ 1 109.1012 -0.21
111.0804 C7H11O+ 1 111.0804 -0.54
117.0697 C9H9+ 1 117.0699 -1.57
119.0855 C9H11+ 1 119.0855 -0.2
121.0647 C8H9O+ 1 121.0648 -0.44
121.1011 C9H13+ 1 121.1012 -0.44
123.0804 C8H11O+ 1 123.0804 -0.36
123.1168 C9H15+ 1 123.1168 -0.55
125.096 C8H13O+ 1 125.0961 -0.35
129.0698 C10H9+ 1 129.0699 -0.38
130.0777 C10H10+ 1 130.0777 -0.13
131.0855 C10H11+ 1 131.0855 -0.45
133.1011 C10H13+ 1 133.1012 -0.29
135.0804 C9H11O+ 1 135.0804 -0.52
135.1167 C10H15+ 1 135.1168 -0.92
137.096 C9H13O+ 1 137.0961 -0.47
138.1039 C9H14O+ 1 138.1039 0.22
139.1117 C9H15O+ 1 139.1117 -0.31
143.0856 C11H11+ 1 143.0855 0.76
144.0934 C11H12+ 1 144.0934 0.03
145.1011 C11H13+ 1 145.1012 -0.47
146.1088 C11H14+ 1 146.109 -1.18
147.0803 C10H11O+ 1 147.0804 -1.2
147.1167 C11H15+ 1 147.1168 -0.53
148.0882 C10H12O+ 1 148.0883 -0.14
149.096 C10H13O+ 1 149.0961 -0.33
149.1323 C11H17+ 1 149.1325 -1.2
150.1038 C10H14O+ 1 150.1039 -0.81
151.1117 C10H15O+ 1 151.1117 -0.28
157.1011 C12H13+ 1 157.1012 -0.8
159.1168 C12H15+ 1 159.1168 -0.36
161.096 C11H13O+ 1 161.0961 -0.36
161.1324 C12H17+ 1 161.1325 -0.41
162.1037 C11H14O+ 1 162.1039 -1.19
163.1116 C11H15O+ 1 163.1117 -0.6
164.1193 C11H16O+ 1 164.1196 -1.41
173.1324 C13H17+ 1 173.1325 -0.72
175.1115 C12H15O+ 1 175.1117 -1.41
175.1481 C13H19+ 1 175.1481 -0.42
176.1196 C12H16O+ 1 176.1196 0.17
177.1273 C12H17O+ 1 177.1274 -0.33
177.1637 C13H21+ 1 177.1638 -0.47
189.1273 C13H17O+ 1 189.1274 -0.27
190.1351 C13H18O+ 1 190.1352 -0.57
191.1428 C13H19O+ 1 191.143 -1.18
191.1794 C14H23+ 1 191.1794 -0.19
201.1638 C15H21+ 1 201.1638 -0.1
204.1508 C14H20O+ 1 204.1509 -0.36
219.1743 C15H23O+ 1 219.1743 -0.3
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
53.0022 3627 4
53.0386 5256.6 7
55.0178 17182.7 23
55.0542 52947.2 71
57.0334 6691.6 9
57.0698 25748.8 34
65.0385 2560.5 3
67.0542 145450.5 196
69.0334 124243.2 167
69.0698 158804.5 214
71.049 6068.4 8
77.0383 3741.9 5
79.0542 88136.4 119
81.0699 686095 927
83.0491 25348.7 34
83.0855 89377.9 120
85.0648 8825.4 11
91.0541 35030 47
93.0699 265241.4 358
95.0491 20751.5 28
95.0855 321787.5 435
97.0648 241297.4 326
97.1012 12840.1 17
99.0805 3239.3 4
105.0698 92546.1 125
107.0491 21642.7 29
107.0855 247400.4 334
109.0648 65056.2 87
109.1012 307308.2 415
111.0804 367389 496
117.0697 28039.6 37
119.0855 172636.3 233
121.0647 83479.5 112
121.1011 229472.2 310
123.0804 116223 157
123.1168 275942.5 373
125.096 59570.8 80
129.0698 2870.6 3
130.0777 5174.9 6
131.0855 68096.5 92
133.1011 79267.2 107
135.0804 190323.8 257
135.1167 162966.3 220
137.096 145659 196
138.1039 5605.1 7
139.1117 14979.7 20
143.0856 5148.1 6
144.0934 4747.1 6
145.1011 195262.8 263
146.1088 4345.4 5
147.0803 6697.1 9
147.1167 26648.7 36
148.0882 3812 5
149.096 342872.9 463
149.1323 68386.8 92
150.1038 7283.2 9
151.1117 32073.5 43
157.1011 8480.4 11
159.1168 148099.6 200
161.096 32464.8 43
161.1324 165190 223
162.1037 9578.8 12
163.1116 738899.6 999
164.1193 3884 5
173.1324 41799.4 56
175.1115 3093 4
175.1481 57106.2 77
176.1196 65233.8 88
177.1273 75733 102
177.1637 42277.7 57
189.1273 5213.9 7
190.1351 3302.2 4
191.1428 2420.2 3
191.1794 9751.1 13
201.1638 96374.9 130
204.1508 12383.3 16
219.1743 643299.4 869
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