ACCESSION: MSBNK-NaToxAq-NA000989
RECORD_TITLE: alpha-Cyperone; LC-ESI-ITFT; MS2; CE: 20%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (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-0890000000-0843e1c9fc3f0b03d613
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0541 C5H7+ 1 67.0542 -1.34
79.0542 C6H7+ 1 79.0542 -0.59
81.0699 C6H9+ 1 81.0699 0.36
91.0543 C7H7+ 1 91.0542 0.42
93.0699 C7H9+ 1 93.0699 0.61
95.0856 C7H11+ 1 95.0855 0.47
97.0648 C6H9O+ 1 97.0648 0.26
105.0699 C8H9+ 1 105.0699 0.02
107.0855 C8H11+ 1 107.0855 0.22
109.0649 C7H9O+ 1 109.0648 1.32
109.1012 C8H13+ 1 109.1012 0.05
111.0804 C7H11O+ 1 111.0804 -0.1
119.0855 C9H11+ 1 119.0855 0.04
121.0646 C8H9O+ 1 121.0648 -1.48
121.1011 C9H13+ 1 121.1012 -0.22
123.0804 C8H11O+ 1 123.0804 -0.11
123.1169 C9H15+ 1 123.1168 0.32
125.0961 C8H13O+ 1 125.0961 -0.12
131.0855 C10H11+ 1 131.0855 -0.27
133.1011 C10H13+ 1 133.1012 -0.39
135.0804 C9H11O+ 1 135.0804 -0.11
135.1168 C10H15+ 1 135.1168 -0.18
137.0961 C9H13O+ 1 137.0961 0.2
137.1326 C10H17+ 1 137.1325 0.59
139.1122 C9H15O+ 1 139.1117 3.25
145.1012 C11H13+ 1 145.1012 0.11
147.1168 C11H15+ 1 147.1168 -0.05
149.0961 C10H13O+ 1 149.0961 0.05
149.1322 C11H17+ 1 149.1325 -1.65
151.1119 C10H15O+ 1 151.1117 0.9
159.1168 C12H15+ 1 159.1168 0.11
161.1325 C12H17+ 1 161.1325 0.15
163.1117 C11H15O+ 1 163.1117 -0.22
173.1325 C13H17+ 1 173.1325 0.09
175.1481 C13H19+ 1 175.1481 -0.09
176.1199 C12H16O+ 1 176.1196 1.86
177.1274 C12H17O+ 1 177.1274 0.21
177.1638 C13H21+ 1 177.1638 -0.1
191.1431 C13H19O+ 1 191.143 0.17
191.1794 C14H23+ 1 191.1794 0.05
201.1638 C15H21+ 1 201.1638 -0.05
219.1743 C15H23O+ 1 219.1743 -0.07
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
67.0541 120579.9 4
79.0542 82757.8 3
81.0699 268601.1 10
91.0543 73479.5 3
93.0699 218398.8 8
95.0856 933983 38
97.0648 1169970.9 47
105.0699 600150.6 24
107.0855 737531.2 30
109.0649 134816.2 5
109.1012 1847304.5 75
111.0804 1768390.2 72
119.0855 876100.1 35
121.0646 108515.7 4
121.1011 640458.6 26
123.0804 761877.8 31
123.1169 672121.1 27
125.0961 180396.4 7
131.0855 447194.3 18
133.1011 313325.3 12
135.0804 645004.2 26
135.1168 459326.1 18
137.0961 184433.9 7
137.1326 37647 1
139.1122 38599.3 1
145.1012 2227809.2 91
147.1168 999987.8 40
149.0961 622943.9 25
149.1322 188992.6 7
151.1119 37683.8 1
159.1168 2206326.2 90
161.1325 1709373.6 70
163.1117 4709565.5 192
173.1325 1729955.6 70
175.1481 509755.8 20
176.1199 59412.5 2
177.1274 463491.7 18
177.1638 257011.2 10
191.1431 191364.4 7
191.1794 331475.9 13
201.1638 5569010 228
219.1743 24395048 999
//
