ACCESSION: MSBNK-NaToxAq-NA001624
RECORD_TITLE: alpha-Cyperone; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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-3900000000-2b9e7f1cc654f93c5e70
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.69
65.0384 C5H5+ 1 65.0386 -2.53
67.0542 C5H7+ 1 67.0542 -0.51
69.0336 C4H5O+ 1 69.0335 1.5
69.0698 C5H9+ 1 69.0699 -0.5
77.0386 C6H5+ 1 77.0386 0.83
79.0542 C6H7+ 1 79.0542 0.25
81.0699 C6H9+ 1 81.0699 0.15
83.0492 C5H7O+ 1 83.0491 0.14
83.0855 C6H11+ 1 83.0855 0.12
91.0542 C7H7+ 1 91.0542 -0.1
93.0699 C7H9+ 1 93.0699 0.22
95.0492 C6H7O+ 1 95.0491 0.72
95.0855 C7H11+ 1 95.0855 0.15
97.0648 C6H9O+ 1 97.0648 0.13
105.0699 C8H9+ 1 105.0699 0.05
107.0856 C8H11+ 1 107.0855 0.27
109.0649 C7H9O+ 1 109.0648 0.77
109.1012 C8H13+ 1 109.1012 0.13
111.0804 C7H11O+ 1 111.0804 -0.21
117.0699 C9H9+ 1 117.0699 0.34
119.0855 C9H11+ 1 119.0855 0.01
121.0647 C8H9O+ 1 121.0648 -0.55
121.1011 C9H13+ 1 121.1012 -0.24
123.0804 C8H11O+ 1 123.0804 -0.24
124.088 C8H12O+ 1 124.0883 -1.96
125.0961 C8H13O+ 1 125.0961 0.42
129.0695 C10H9+ 1 129.0699 -3.19
130.0778 C10H10+ 1 130.0777 0.7
131.0855 C10H11+ 1 131.0855 -0.36
133.1012 C10H13+ 1 133.1012 0
135.0804 C9H11O+ 1 135.0804 -0.05
135.1169 C10H15+ 1 135.1168 0.45
136.0885 C9H12O+ 1 136.0883 1.63
137.0961 C9H13O+ 1 137.0961 -0.05
138.1039 C9H14O+ 1 138.1039 -0.06
143.0857 C11H11+ 1 143.0855 1.1
144.0932 C11H12+ 1 144.0934 -1.02
145.1012 C11H13+ 1 145.1012 -0.16
147.0801 C10H11O+ 1 147.0804 -2.37
147.1168 C11H15+ 1 147.1168 -0.04
148.0883 C10H12O+ 1 148.0883 -0.09
149.0961 C10H13O+ 1 149.0961 -0.19
150.1043 C10H14O+ 1 150.1039 2.54
159.117 C12H15+ 1 159.1168 0.82
161.0962 C11H13O+ 1 161.0961 0.77
161.1323 C12H17+ 1 161.1325 -1.27
162.1041 C11H14O+ 1 162.1039 1.05
163.1118 C11H15O+ 1 163.1117 0.2
173.1321 C13H17+ 1 173.1325 -1.9
175.1114 C12H15O+ 1 175.1117 -2.18
176.1199 C12H16O+ 1 176.1196 1.65
177.128 C12H17O+ 1 177.1274 3.7
189.1273 C13H17O+ 1 189.1274 -0.46
204.1511 C14H20O+ 1 204.1509 1.33
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
55.0541 24083.6 18
65.0384 7041.1 5
67.0542 200431.5 151
69.0336 7473.2 5
69.0698 43751.3 33
77.0386 23536.3 17
79.0542 128963.1 97
81.0699 319797.3 241
83.0492 11432.5 8
83.0855 30879.8 23
91.0542 139091.9 105
93.0699 273706.8 206
95.0492 14829.7 11
95.0855 235339.7 177
97.0648 338118.9 255
105.0699 175575.3 132
107.0856 187120.8 141
109.0649 40656.7 30
109.1012 232991.2 175
111.0804 1323287.6 999
117.0699 34389.2 25
119.0855 189964.9 143
121.0647 55880.3 42
121.1011 105965.5 79
123.0804 483009.3 364
124.088 7276.2 5
125.0961 13427.6 10
129.0695 8814.8 6
130.0778 19620.9 14
131.0855 65977.5 49
133.1012 49970.6 37
135.0804 122710.3 92
135.1169 54684.9 41
136.0885 12626.1 9
137.0961 287985.4 217
138.1039 51121.6 38
143.0857 21977.7 16
144.0932 12664.2 9
145.1012 110650.4 83
147.0801 11192.2 8
147.1168 56715.1 42
148.0883 7297.8 5
149.0961 36774.3 27
150.1043 11309.4 8
159.117 42065.7 31
161.0962 56261.1 42
161.1323 11226.2 8
162.1041 11153.1 8
163.1118 134361.1 101
173.1321 13483.1 10
175.1114 8713.9 6
176.1199 25468.8 19
177.128 9434.8 7
189.1273 30668.1 23
204.1511 16718.6 12
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