ACCESSION: MSBNK-NaToxAq-NA001371
RECORD_TITLE: alpha-Cyperone; LC-ESI-ITFT; MS2; CE: 80%; 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 80 % (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$CHROMATOGRAPHY: RETENTION_TIME 13.126 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 219.174
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-4900000000-37327956b5fe9e27d8ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -1.53
67.0542 C5H7+ 1 67.0542 -0.94
69.0334 C4H5O+ 1 69.0335 -1.11
69.0698 C5H9+ 1 69.0699 -1.34
77.0386 C6H5+ 1 77.0386 -0.14
79.0542 C6H7+ 1 79.0542 -0.19
81.0698 C6H9+ 1 81.0699 -0.36
83.0492 C5H7O+ 1 83.0491 0.6
83.0854 C6H11+ 1 83.0855 -1.53
91.0542 C7H7+ 1 91.0542 -0.65
93.0698 C7H9+ 1 93.0699 -0.33
95.049 C6H7O+ 1 95.0491 -1.15
95.0855 C7H11+ 1 95.0855 -0.36
97.0647 C6H9O+ 1 97.0648 -0.47
105.0698 C8H9+ 1 105.0699 -0.62
107.0494 C7H7O+ 1 107.0491 2.7
107.0855 C8H11+ 1 107.0855 -0.45
108.0565 C7H8O+ 1 108.057 -4.66
109.0648 C7H9O+ 1 109.0648 0.08
109.1011 C8H13+ 1 109.1012 -0.48
111.0804 C7H11O+ 1 111.0804 -0.58
117.0699 C9H9+ 1 117.0699 0.19
119.0855 C9H11+ 1 119.0855 -0.12
121.0647 C8H9O+ 1 121.0648 -0.34
121.1011 C9H13+ 1 121.1012 -0.54
122.0725 C8H10O+ 1 122.0726 -1.02
123.0804 C8H11O+ 1 123.0804 -0.58
125.0958 C8H13O+ 1 125.0961 -2.65
129.0696 C10H9+ 1 129.0699 -2.31
130.0778 C10H10+ 1 130.0777 0.86
131.0854 C10H11+ 1 131.0855 -0.9
133.1012 C10H13+ 1 133.1012 -0.09
135.0804 C9H11O+ 1 135.0804 -0.45
135.1168 C10H15+ 1 135.1168 -0.4
136.0885 C9H12O+ 1 136.0883 1.92
137.096 C9H13O+ 1 137.0961 -0.55
138.1039 C9H14O+ 1 138.1039 -0.1
143.0855 C11H11+ 1 143.0855 -0.27
144.0935 C11H12+ 1 144.0934 1.34
145.1011 C11H13+ 1 145.1012 -0.53
147.0803 C10H11O+ 1 147.0804 -1.22
147.117 C11H15+ 1 147.1168 0.9
148.0881 C10H12O+ 1 148.0883 -0.88
149.096 C10H13O+ 1 149.0961 -0.66
150.1039 C10H14O+ 1 150.1039 -0.34
157.1007 C12H13+ 1 157.1012 -3.03
159.1168 C12H15+ 1 159.1168 -0.17
161.0962 C11H13O+ 1 161.0961 0.68
162.1041 C11H14O+ 1 162.1039 1.35
163.1117 C11H15O+ 1 163.1117 -0.25
164.1191 C11H16O+ 1 164.1196 -3.05
173.1327 C13H17+ 1 173.1325 1.15
175.1126 C12H15O+ 1 175.1117 4.85
176.1195 C12H16O+ 1 176.1196 -0.63
177.1272 C12H17O+ 1 177.1274 -1.32
189.1277 C13H17O+ 1 189.1274 1.48
219.1741 C15H23O+ 1 219.1743 -0.89
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
55.0541 12755.5 16
67.0542 118457.9 157
69.0334 6461.2 8
69.0698 24851.9 33
77.0386 29168 38
79.0542 88529.5 117
81.0698 165942.6 220
83.0492 6168.5 8
83.0854 19427.6 25
91.0542 99215 131
93.0698 175346.9 232
95.049 11664.7 15
95.0855 132496.7 175
97.0647 175807.9 233
105.0698 112443.5 149
107.0494 5256.6 6
107.0855 103087.6 136
108.0565 3275.4 4
109.0648 22747.7 30
109.1011 103035.4 136
111.0804 752089.1 999
117.0699 25263 33
119.0855 95515.1 126
121.0647 26260.3 34
121.1011 44374.9 58
122.0725 7730.9 10
123.0804 256264.7 340
125.0958 5353.3 7
129.0696 7634.3 10
130.0778 10524.2 13
131.0854 32651.7 43
133.1012 23983 31
135.0804 61167 81
135.1168 18029.6 23
136.0885 10195.3 13
137.096 148612.3 197
138.1039 22732.3 30
143.0855 18848.2 25
144.0935 9443.9 12
145.1011 53468.6 71
147.0803 8474.3 11
147.117 23249.8 30
148.0881 6284.9 8
149.096 18233.3 24
150.1039 7305.7 9
157.1007 4110.9 5
159.1168 14646 19
161.0962 37032.8 49
162.1041 10188.4 13
163.1117 59449.2 78
164.1191 3818.7 5
173.1327 6157.4 8
175.1126 3907.9 5
176.1195 13091.4 17
177.1272 4023 5
189.1277 23431.6 31
219.1741 5858.6 7
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