ACCESSION: MSBNK-NaToxAq-NA000865
RECORD_TITLE: alpha-Cyperone; LC-ESI-ITFT; MS2; CE: 30%; 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 30 % (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$CHROMATOGRAPHY: RETENTION_TIME 13.110 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 219.1741
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-0390000000-6510a3bee4709e36a7eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.054 C5H7+ 1 67.0542 -3.97
81.0699 C6H9+ 1 81.0699 -0.05
93.07 C7H9+ 1 93.0699 0.81
95.0855 C7H11+ 1 95.0855 -0.31
97.0647 C6H9O+ 1 97.0648 -0.73
105.0701 C8H9+ 1 105.0699 2.18
107.0854 C8H11+ 1 107.0855 -1.01
109.1011 C8H13+ 1 109.1012 -0.72
111.0804 C7H11O+ 1 111.0804 -0.77
119.0854 C9H11+ 1 119.0855 -1.33
121.101 C9H13+ 1 121.1012 -1.32
123.0804 C8H11O+ 1 123.0804 -0.51
123.1166 C9H15+ 1 123.1168 -1.82
131.0853 C10H11+ 1 131.0855 -2.1
133.1014 C10H13+ 1 133.1012 1.61
135.0804 C9H11O+ 1 135.0804 -0.49
135.1168 C10H15+ 1 135.1168 -0.33
137.0962 C9H13O+ 1 137.0961 1.07
145.1011 C11H13+ 1 145.1012 -0.31
147.1166 C11H15+ 1 147.1168 -1.48
149.0961 C10H13O+ 1 149.0961 -0.01
159.1166 C12H15+ 1 159.1168 -1.51
161.1322 C12H17+ 1 161.1325 -1.66
163.1117 C11H15O+ 1 163.1117 -0.24
173.1326 C13H17+ 1 173.1325 0.49
177.1269 C12H17O+ 1 177.1274 -2.59
191.1799 C14H23+ 1 191.1794 2.22
201.1637 C15H21+ 1 201.1638 -0.35
219.1742 C15H23O+ 1 219.1743 -0.66
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
67.054 6009.9 7
81.0699 11286.9 13
93.07 3454.2 4
95.0855 11465.4 13
97.0647 27251 32
105.0701 5547.1 6
107.0854 12001.5 14
109.1011 41215.8 49
111.0804 44576.9 53
119.0854 10412.7 12
121.101 14302.4 17
123.0804 19701.5 23
123.1166 13339.3 16
131.0853 5520.3 6
133.1014 3330.7 4
135.0804 15430.1 18
135.1168 8456.3 10
137.0962 9773.6 11
145.1011 17940 21
147.1166 16115.6 19
149.0961 5782.5 6
159.1166 17510 21
161.1322 20263.3 24
163.1117 47972.5 58
173.1326 14320.6 17
177.1269 4861 5
191.1799 5154.1 6
201.1637 60463.3 73
219.1742 826042.1 999
//
