ACCESSION: MSBNK-NaToxAq-NA001628
RECORD_TITLE: alpha-Cyperone; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95 % (nominal)
AC$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$SPLASH: splash10-03dl-6900000000-9e1676b014073122f929
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2
  65.0386 C5H5+ 1 65.0386 0.05
  67.0542 C5H7+ 1 67.0542 -0.62
  69.0334 C4H5O+ 1 69.0335 -0.6
  69.0698 C5H9+ 1 69.0699 -0.39
  77.0386 C6H5+ 1 77.0386 0.34
  79.0542 C6H7+ 1 79.0542 0.15
  81.0699 C6H9+ 1 81.0699 0.24
  83.0491 C5H7O+ 1 83.0491 -0.51
  83.0856 C6H11+ 1 83.0855 0.4
  91.0542 C7H7+ 1 91.0542 0.06
  93.0699 C7H9+ 1 93.0699 0.13
  95.0492 C6H7O+ 1 95.0491 0.64
  95.0855 C7H11+ 1 95.0855 -0.01
  97.0648 C6H9O+ 1 97.0648 -0.02
  103.0541 C8H7+ 1 103.0542 -1.52
  105.0699 C8H9+ 1 105.0699 -0.24
  107.0491 C7H7O+ 1 107.0491 -0.22
  107.0855 C8H11+ 1 107.0855 -0.02
  108.0569 C7H8O+ 1 108.057 -0.57
  109.0647 C7H9O+ 1 109.0648 -0.42
  109.1012 C8H13+ 1 109.1012 0.06
  111.0804 C7H11O+ 1 111.0804 -0.28
  116.0619 C9H8+ 1 116.0621 -1.36
  117.0698 C9H9+ 1 117.0699 -0.44
  119.0855 C9H11+ 1 119.0855 -0.31
  121.0648 C8H9O+ 1 121.0648 0.15
  121.1012 C9H13+ 1 121.1012 0.2
  122.0726 C8H10O+ 1 122.0726 -0.11
  123.0804 C8H11O+ 1 123.0804 -0.36
  124.0886 C8H12O+ 1 124.0883 2.59
  129.0698 C10H9+ 1 129.0699 -0.71
  130.0778 C10H10+ 1 130.0777 0.58
  131.0855 C10H11+ 1 131.0855 0.11
  133.1012 C10H13+ 1 133.1012 0.34
  135.0805 C9H11O+ 1 135.0804 0.07
  135.1165 C10H15+ 1 135.1168 -2.14
  136.0887 C9H12O+ 1 136.0883 2.87
  137.0961 C9H13O+ 1 137.0961 -0.05
  138.1038 C9H14O+ 1 138.1039 -1.16
  143.0855 C11H11+ 1 143.0855 0.14
  144.0935 C11H12+ 1 144.0934 1.1
  145.1011 C11H13+ 1 145.1012 -0.27
  147.0802 C10H11O+ 1 147.0804 -1.85
  147.117 C11H15+ 1 147.1168 0.89
  148.0881 C10H12O+ 1 148.0883 -1.22
  149.0961 C10H13O+ 1 149.0961 0.22
  159.1171 C12H15+ 1 159.1168 1.78
  161.0961 C11H13O+ 1 161.0961 0.11
  162.1041 C11H14O+ 1 162.1039 0.96
  163.1117 C11H15O+ 1 163.1117 -0.17
  175.112 C12H15O+ 1 175.1117 1.31
  176.1194 C12H16O+ 1 176.1196 -0.87
  189.1274 C13H17O+ 1 189.1274 -0.22
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  55.0541 11232.1 25
  65.0386 6412.4 14
  67.0542 123743.7 280
  69.0334 8604.7 19
  69.0698 19532.2 44
  77.0386 54264.5 122
  79.0542 105569.5 238
  81.0699 131092.9 296
  83.0491 7860.6 17
  83.0856 16260 36
  91.0542 147864.3 334
  93.0699 157138.3 355
  95.0492 16363.7 37
  95.0855 92820.8 210
  97.0648 101887.5 230
  103.0541 8455.4 19
  105.0699 110608.9 250
  107.0491 6313.6 14
  107.0855 53527.1 121
  108.0569 4373.1 9
  109.0647 21364.5 48
  109.1012 41476.5 93
  111.0804 441372.2 999
  116.0619 2981.7 6
  117.0698 24444 55
  119.0855 71838.7 162
  121.0648 24000.9 54
  121.1012 16389.7 37
  122.0726 8655.7 19
  123.0804 148550.2 336
  124.0886 3703.7 8
  129.0698 14879.3 33
  130.0778 11896.1 26
  131.0855 19798.2 44
  133.1012 11229.7 25
  135.0805 39776.7 90
  135.1165 5428.4 12
  136.0887 5865.9 13
  137.0961 71718.3 162
  138.1038 7493.1 16
  143.0855 19530.6 44
  144.0935 6301.2 14
  145.1011 21555 48
  147.0802 8597.9 19
  147.117 8858.2 20
  148.0881 4917.1 11
  149.0961 10755.4 24
  159.1171 5901.1 13
  161.0961 28730.2 65
  162.1041 3307.6 7
  163.1117 16031.7 36
  175.112 3371.2 7
  176.1194 3188.2 7
  189.1274 16405.6 37
//