ACCESSION: MSBNK-NaToxAq-NA000991
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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.069 min
AC$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: splash10-0ik9-0920000000-f1ca6b1da59365315ef1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0541 C5H7+ 1 67.0542 -1.45
79.0542 C6H7+ 1 79.0542 0.28
81.0699 C6H9+ 1 81.0699 0.18
91.0542 C7H7+ 1 91.0542 0.17
93.0699 C7H9+ 1 93.0699 0.11
95.0855 C7H11+ 1 95.0855 0.23
97.0648 C6H9O+ 1 97.0648 0.02
105.0699 C8H9+ 1 105.0699 -0.12
107.0855 C8H11+ 1 107.0855 0.07
109.0647 C7H9O+ 1 109.0648 -0.43
109.1012 C8H13+ 1 109.1012 -0.16
111.0804 C7H11O+ 1 111.0804 -0.37
119.0855 C9H11+ 1 119.0855 -0.09
121.0647 C8H9O+ 1 121.0648 -0.4
121.1011 C9H13+ 1 121.1012 -0.29
123.0804 C8H11O+ 1 123.0804 -0.11
123.1168 C9H15+ 1 123.1168 -0.18
125.0961 C8H13O+ 1 125.0961 0.19
131.0855 C10H11+ 1 131.0855 -0.15
133.1012 C10H13+ 1 133.1012 -0.16
135.0804 C9H11O+ 1 135.0804 0
135.1168 C10H15+ 1 135.1168 -0.4
137.0961 C9H13O+ 1 137.0961 -0.24
137.1324 C10H17+ 1 137.1325 -0.53
139.1115 C9H15O+ 1 139.1117 -1.8
145.1011 C11H13+ 1 145.1012 -0.2
147.1168 C11H15+ 1 147.1168 -0.15
149.096 C10H13O+ 1 149.0961 -0.36
149.1325 C11H17+ 1 149.1325 0.4
151.1115 C10H15O+ 1 151.1117 -1.32
159.1168 C12H15+ 1 159.1168 -0.08
161.1325 C12H17+ 1 161.1325 -0.04
163.1117 C11H15O+ 1 163.1117 -0.5
173.1325 C13H17+ 1 173.1325 -0.09
175.148 C13H19+ 1 175.1481 -0.44
176.1195 C12H16O+ 1 176.1196 -0.39
177.1273 C12H17O+ 1 177.1274 -0.4
177.1637 C13H21+ 1 177.1638 -0.27
191.143 C13H19O+ 1 191.143 -0.38
191.1794 C14H23+ 1 191.1794 -0.03
201.1637 C15H21+ 1 201.1638 -0.28
219.1743 C15H23O+ 1 219.1743 0
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
67.0541 130834 20
79.0542 98461.8 15
81.0699 320059.5 51
91.0542 76037.1 12
93.0699 285724.4 45
95.0855 1051406.2 168
97.0648 1369583.8 219
105.0699 697435.4 111
107.0855 856538.4 137
109.0647 162891.8 26
109.1012 2072581.8 331
111.0804 2066914.8 330
119.0855 1064021.1 170
121.0647 144096 23
121.1011 743532.9 118
123.0804 979680.1 156
123.1168 826336.3 132
125.0961 228299.4 36
131.0855 474125.3 75
133.1012 381653 61
135.0804 828923.7 132
135.1168 553006.5 88
137.0961 288525.1 46
137.1324 59919.1 9
139.1115 53674.7 8
145.1011 2479150.2 396
147.1168 1133189 181
149.096 843850.2 135
149.1325 223584 35
151.1115 53812.3 8
159.1168 2597075.5 415
161.1325 2091992.1 334
163.1117 6123857 979
173.1325 2137040.2 341
175.148 555963.8 88
176.1195 115820.3 18
177.1273 608939 97
177.1637 331274.5 53
191.143 248089.2 39
191.1794 410287.6 65
201.1637 6242997 999
219.1743 2603660.8 416
//
