ACCESSION: MSBNK-NaToxAq-NA000862
RECORD_TITLE: alpha-Cyperone; LC-ESI-ITFT; MS2; CE: 15%; 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 15 % (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-0490000000-447de2e50a9923484662
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.44
79.0542 C6H7+ 1 79.0542 -0.62
81.0699 C6H9+ 1 81.0699 0.7
91.0544 C7H7+ 1 91.0542 1.38
93.0699 C7H9+ 1 93.0699 0.56
95.0856 C7H11+ 1 95.0855 0.58
97.0648 C6H9O+ 1 97.0648 0.52
105.0699 C8H9+ 1 105.0699 0.44
107.0856 C8H11+ 1 107.0855 0.56
109.0648 C7H9O+ 1 109.0648 -0.29
109.1012 C8H13+ 1 109.1012 0.33
111.0805 C7H11O+ 1 111.0804 0.26
119.0856 C9H11+ 1 119.0855 0.47
121.0651 C8H9O+ 1 121.0648 2.66
121.1012 C9H13+ 1 121.1012 0.38
123.0805 C8H11O+ 1 123.0804 0.17
123.1169 C9H15+ 1 123.1168 0.47
125.0961 C8H13O+ 1 125.0961 0.01
131.0856 C10H11+ 1 131.0855 0.23
133.1012 C10H13+ 1 133.1012 0
135.0805 C9H11O+ 1 135.0804 0.64
135.1169 C10H15+ 1 135.1168 0.24
137.0963 C9H13O+ 1 137.0961 1.4
139.1119 C9H15O+ 1 139.1117 0.82
145.1013 C11H13+ 1 145.1012 0.53
147.1169 C11H15+ 1 147.1168 0.29
149.0962 C10H13O+ 1 149.0961 0.5
149.1325 C11H17+ 1 149.1325 0.24
159.1169 C12H15+ 1 159.1168 0.5
161.1326 C12H17+ 1 161.1325 0.62
163.1118 C11H15O+ 1 163.1117 0.23
173.1326 C13H17+ 1 173.1325 0.49
175.1481 C13H19+ 1 175.1481 -0.04
177.1275 C12H17O+ 1 177.1274 0.51
177.1638 C13H21+ 1 177.1638 0.2
191.1431 C13H19O+ 1 191.143 0.27
191.1795 C14H23+ 1 191.1794 0.47
201.1639 C15H21+ 1 201.1638 0.41
219.1744 C15H23O+ 1 219.1743 0.1
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
67.0542 18225.4 1
79.0542 18601.4 1
81.0699 55866.8 5
91.0544 11984 1
93.0699 55219.1 5
95.0856 195150.6 19
97.0648 224870.2 22
105.0699 119243 11
107.0856 153941.4 15
109.0648 26841.6 2
109.1012 367281.3 36
111.0805 357162.9 35
119.0856 192140.1 18
121.0651 16464.8 1
121.1012 136792.8 13
123.0805 143245.2 14
123.1169 144830.9 14
125.0961 42523.2 4
131.0856 89612.2 8
133.1012 55596.7 5
135.0805 130301.3 12
135.1169 86317.3 8
137.0963 49205.2 4
139.1119 11692 1
145.1013 419915.7 41
147.1169 193185.1 18
149.0962 99523.2 9
149.1325 37813.4 3
159.1169 432148.7 42
161.1326 350052.7 34
163.1118 906804.8 89
173.1326 381005.4 37
175.1481 97796.1 9
177.1275 85204.3 8
177.1638 57198.1 5
191.1431 35029.8 3
191.1795 62366.3 6
201.1639 1165677.8 114
219.1744 10160632 999
//
