ACCESSION: MSBNK-NaToxAq-NA001369
RECORD_TITLE: alpha-Cyperone; LC-ESI-ITFT; MS2; CE: 70%; 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 70 % (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-3900000000-b1a621c93dfd7c710a4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -3.13
67.0541 C5H7+ 1 67.0542 -1.17
69.0334 C4H5O+ 1 69.0335 -1.11
69.0698 C5H9+ 1 69.0699 -1.23
77.0386 C6H5+ 1 77.0386 0.26
79.0542 C6H7+ 1 79.0542 -0.29
81.0698 C6H9+ 1 81.0699 -0.36
83.0492 C5H7O+ 1 83.0491 0.14
83.0855 C6H11+ 1 83.0855 -0.52
91.0541 C7H7+ 1 91.0542 -0.98
93.0698 C7H9+ 1 93.0699 -0.5
95.0855 C7H11+ 1 95.0855 -0.28
97.0647 C6H9O+ 1 97.0648 -0.55
105.0698 C8H9+ 1 105.0699 -0.76
107.0855 C8H11+ 1 107.0855 -0.66
109.0647 C7H9O+ 1 109.0648 -1.25
109.1011 C8H13+ 1 109.1012 -0.48
111.0804 C7H11O+ 1 111.0804 -0.72
117.0698 C9H9+ 1 117.0699 -0.92
119.0855 C9H11+ 1 119.0855 -0.51
121.0647 C8H9O+ 1 121.0648 -0.53
121.1011 C9H13+ 1 121.1012 -0.35
122.0723 C8H10O+ 1 122.0726 -2.71
123.0804 C8H11O+ 1 123.0804 -0.58
123.1168 C9H15+ 1 123.1168 -0.03
124.088 C8H12O+ 1 124.0883 -2.48
125.096 C8H13O+ 1 125.0961 -0.39
130.0774 C10H10+ 1 130.0777 -2.42
131.0855 C10H11+ 1 131.0855 -0.55
133.1011 C10H13+ 1 133.1012 -0.66
135.0804 C9H11O+ 1 135.0804 -0.23
135.1168 C10H15+ 1 135.1168 -0.29
136.0882 C9H12O+ 1 136.0883 -0.66
137.096 C9H13O+ 1 137.0961 -0.66
138.1039 C9H14O+ 1 138.1039 -0.21
143.0855 C11H11+ 1 143.0855 0.05
145.1011 C11H13+ 1 145.1012 -0.21
147.0804 C10H11O+ 1 147.0804 -0.19
147.1168 C11H15+ 1 147.1168 -0.14
148.088 C10H12O+ 1 148.0883 -1.91
149.0962 C10H13O+ 1 149.0961 0.57
150.1043 C10H14O+ 1 150.1039 2.3
151.1117 C10H15O+ 1 151.1117 -0.14
159.1168 C12H15+ 1 159.1168 0.02
161.0962 C11H13O+ 1 161.0961 0.4
161.1322 C12H17+ 1 161.1325 -1.93
162.1039 C11H14O+ 1 162.1039 -0.06
163.1118 C11H15O+ 1 163.1117 0.21
173.1319 C13H17+ 1 173.1325 -3.26
175.1124 C12H15O+ 1 175.1117 3.63
175.1487 C13H19+ 1 175.1481 3.14
176.1195 C12H16O+ 1 176.1196 -0.63
177.1272 C12H17O+ 1 177.1274 -1.15
189.1274 C13H17O+ 1 189.1274 0.19
201.1634 C15H21+ 1 201.1638 -1.64
204.1505 C14H20O+ 1 204.1509 -1.68
219.174 C15H23O+ 1 219.1743 -1.59
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
55.0541 25420.8 24
67.0541 148393.5 142
69.0334 8179.9 7
69.0698 40392.5 38
77.0386 23970.5 22
79.0542 97092.8 93
81.0698 238896.8 229
83.0492 8720.4 8
83.0855 21950.7 21
91.0541 83734.2 80
93.0698 196172.5 188
95.0855 187319.1 179
97.0647 279877.8 268
105.0698 128798.7 123
107.0855 134863.2 129
109.0647 30934.4 29
109.1011 217088.8 208
111.0804 1041208 999
117.0698 24404.3 23
119.0855 152239.6 146
121.0647 36133.4 34
121.1011 91668.6 87
122.0723 5356.6 5
123.0804 385673.2 370
123.1168 27155.4 26
124.088 4742.8 4
125.096 12212.9 11
130.0774 7882.4 7
131.0855 39219.6 37
133.1011 37104.5 35
135.0804 98066.8 94
135.1168 53041.6 50
136.0882 8323.8 7
137.096 240957.5 231
138.1039 42445.3 40
143.0855 13252.6 12
145.1011 89800 86
147.0804 6526.9 6
147.1168 61814.2 59
148.088 6781.1 6
149.0962 38491.7 36
150.1043 11728.8 11
151.1117 7539.8 7
159.1168 37299.7 35
161.0962 38919.7 37
161.1322 11630.8 11
162.1039 13044.9 12
163.1118 142594.2 136
173.1319 10363.1 9
175.1124 6844.6 6
175.1487 6058.3 5
176.1195 25479.2 24
177.1272 14257.7 13
189.1274 27317.5 26
201.1634 8075.9 7
204.1505 15901.1 15
219.174 26618.4 25
//
