ACCESSION: MSBNK-NaToxAq-NA001626
RECORD_TITLE: alpha-Cyperone; LC-ESI-ITFT; MS2; CE: 85%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 22
CH$NAME: alpha-Cyperone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H22O
CH$EXACT_MASS: 218.1671
CH$SMILES: CC1=C2CC(CCC2(CCC1=O)C)C(=C)C
CH$IUPAC: InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3
CH$LINK: INCHIKEY
KUFXJZXMWHNCEH-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:273568
CH$LINK: COMPTOX
DTXSID30297885
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 85 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.102 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 219.1742
MS$FOCUSED_ION: PRECURSOR_M/Z 219.1743
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.12.0
PK$SPLASH: splash10-03di-4900000000-f672c0f5408223174a69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.75
65.0386 C5H5+ 1 65.0386 0.29
67.0542 C5H7+ 1 67.0542 -0.28
69.0335 C4H5O+ 1 69.0335 -0.05
69.0698 C5H9+ 1 69.0699 -0.61
77.0386 C6H5+ 1 77.0386 0.73
79.0543 C6H7+ 1 79.0542 0.54
81.0699 C6H9+ 1 81.0699 0.43
83.0491 C5H7O+ 1 83.0491 -0.23
83.0856 C6H11+ 1 83.0855 0.67
91.0543 C7H7+ 1 91.0542 0.4
93.0699 C7H9+ 1 93.0699 0.54
95.0492 C6H7O+ 1 95.0491 0.64
95.0856 C7H11+ 1 95.0855 0.47
97.0648 C6H9O+ 1 97.0648 0.37
103.0542 C8H7+ 1 103.0542 0.18
105.0699 C8H9+ 1 105.0699 0.05
107.0492 C7H7O+ 1 107.0491 0.99
107.0856 C8H11+ 1 107.0855 0.34
108.0571 C7H8O+ 1 108.057 1.34
109.0648 C7H9O+ 1 109.0648 0.35
109.1012 C8H13+ 1 109.1012 0.34
111.0804 C7H11O+ 1 111.0804 0
116.0625 C9H8+ 1 116.0621 3.77
117.0699 C9H9+ 1 117.0699 0.34
119.0856 C9H11+ 1 119.0855 0.4
121.0648 C8H9O+ 1 121.0648 -0.29
121.1012 C9H13+ 1 121.1012 -0.18
122.0728 C8H10O+ 1 122.0726 1.45
123.0805 C8H11O+ 1 123.0804 0.07
124.0883 C8H12O+ 1 124.0883 0.13
129.0698 C10H9+ 1 129.0699 -0.24
130.0777 C10H10+ 1 130.0777 0.11
131.0855 C10H11+ 1 131.0855 -0.01
133.1012 C10H13+ 1 133.1012 0.45
135.0805 C9H11O+ 1 135.0804 0.74
135.1169 C10H15+ 1 135.1168 0.57
136.0884 C9H12O+ 1 136.0883 0.63
137.0961 C9H13O+ 1 137.0961 0.28
138.104 C9H14O+ 1 138.1039 0.38
143.0855 C11H11+ 1 143.0855 -0.39
144.0935 C11H12+ 1 144.0934 1.1
145.1012 C11H13+ 1 145.1012 0.26
147.0807 C10H11O+ 1 147.0804 1.47
147.1168 C11H15+ 1 147.1168 -0.36
148.0886 C10H12O+ 1 148.0883 2.28
149.0962 C10H13O+ 1 149.0961 0.42
149.133 C11H17+ 1 149.1325 3.23
150.1039 C10H14O+ 1 150.1039 0
159.117 C12H15+ 1 159.1168 1.39
161.0961 C11H13O+ 1 161.0961 0.11
162.1042 C11H14O+ 1 162.1039 1.52
163.1118 C11H15O+ 1 163.1117 0.29
175.1117 C12H15O+ 1 175.1117 -0.09
176.1194 C12H16O+ 1 176.1196 -1.13
189.1275 C13H17O+ 1 189.1274 0.83
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
55.0542 15358.1 17
65.0386 6504.9 7
67.0542 162839.5 181
69.0335 7804 8
69.0698 32609.8 36
77.0386 46660 51
79.0543 128961.3 143
81.0699 203557.8 226
83.0491 9070.8 10
83.0856 20664 22
91.0543 156229.1 173
93.0699 229841.7 255
95.0492 17558.9 19
95.0856 155003.2 172
97.0648 204786.8 227
103.0542 8260.1 9
105.0699 144422.3 160
107.0492 6848.6 7
107.0856 104220.6 115
108.0571 6452.3 7
109.0648 31611.3 35
109.1012 96664.6 107
111.0804 898639.3 999
116.0625 4302.1 4
117.0699 31736 35
119.0856 124453.4 138
121.0648 34338.2 38
121.1012 39256.5 43
122.0728 15058.7 16
123.0805 289505.2 321
124.0883 4848.4 5
129.0698 10114.2 11
130.0777 18373.4 20
131.0855 35242.4 39
133.1012 21235.5 23
135.0805 73371.6 81
135.1169 17847.1 19
136.0884 13573.6 15
137.0961 163138 181
138.104 20416.8 22
143.0855 20978.5 23
144.0935 7371.3 8
145.1012 62651.2 69
147.0807 12493.6 13
147.1168 16145.3 17
148.0886 6158.7 6
149.0962 20935.7 23
149.133 4721.2 5
150.1039 5987.5 6
159.117 12384.6 13
161.0961 50746.2 56
162.1042 7818.3 8
163.1118 48648.8 54
175.1117 6044.4 6
176.1194 7158.9 7
189.1275 32334.2 35
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