ACCESSION: MSBNK-NaToxAq-NA000992
RECORD_TITLE: alpha-Cyperone; LC-ESI-ITFT; MS2; CE: 35%; 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 35 % (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$CHROMATOGRAPHY: RETENTION_TIME 13.069 min
AC$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: splash10-014i-2970000000-64cef8493fc6a09cfa25
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0541 C5H7+ 1 67.0542 -2.48
79.0541 C6H7+ 1 79.0542 -1.94
81.0698 C6H9+ 1 81.0699 -0.58
93.0698 C7H9+ 1 93.0699 -1.03
95.0855 C7H11+ 1 95.0855 -0.18
97.0648 C6H9O+ 1 97.0648 -0.29
105.0698 C8H9+ 1 105.0699 -0.7
107.0854 C8H11+ 1 107.0855 -0.99
109.1011 C8H13+ 1 109.1012 -0.79
111.0803 C7H11O+ 1 111.0804 -0.85
119.0854 C9H11+ 1 119.0855 -1.11
121.0653 C8H9O+ 1 121.0648 3.82
121.101 C9H13+ 1 121.1012 -1.8
123.0803 C8H11O+ 1 123.0804 -1.04
123.1168 C9H15+ 1 123.1168 -0.18
125.0958 C8H13O+ 1 125.0961 -2.25
131.0854 C10H11+ 1 131.0855 -0.62
133.1013 C10H13+ 1 133.1012 1.1
135.0803 C9H11O+ 1 135.0804 -1.24
135.1168 C10H15+ 1 135.1168 -0.29
137.096 C9H13O+ 1 137.0961 -0.57
145.1011 C11H13+ 1 145.1012 -0.31
147.1168 C11H15+ 1 147.1168 -0.15
149.0959 C10H13O+ 1 149.0961 -0.98
149.1327 C11H17+ 1 149.1325 1.83
151.1115 C10H15O+ 1 151.1117 -1.72
159.1166 C12H15+ 1 159.1168 -1.52
161.1324 C12H17+ 1 161.1325 -0.51
163.1116 C11H15O+ 1 163.1117 -0.78
173.1324 C13H17+ 1 173.1325 -0.53
175.148 C13H19+ 1 175.1481 -0.96
177.1272 C12H17O+ 1 177.1274 -1.17
177.1641 C13H21+ 1 177.1638 2.05
191.1802 C14H23+ 1 191.1794 3.8
201.1636 C15H21+ 1 201.1638 -0.73
219.1742 C15H23O+ 1 219.1743 -0.56
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
67.0541 117250.8 26
79.0541 42991.6 9
81.0698 280705.4 62
93.0698 106625.8 23
95.0855 360752.6 80
97.0648 585063.3 130
105.0698 127658.1 28
107.0854 224200.5 50
109.1011 720416.2 161
111.0803 824777.6 184
119.0854 236355.3 52
121.0653 26728.8 5
121.101 215889.1 48
123.0803 307104.7 68
123.1168 209106.1 46
125.0958 70646.8 15
131.0854 69146.8 15
133.1013 41539.6 9
135.0803 178094.1 39
135.1168 182300.4 40
137.096 202126.7 45
145.1011 226458.6 50
147.1168 249954.4 55
149.0959 128698.2 28
149.1327 36711.3 8
151.1115 25786.6 5
159.1166 209055.1 46
161.1324 218815.1 48
163.1116 646926.2 144
173.1324 157835.9 35
175.148 70413.2 15
177.1272 85174.7 19
177.1641 49568.6 11
191.1802 27957.1 6
201.1636 456953.9 102
219.1742 4462843 999
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