ACCESSION: MSBNK-NaToxAq-NA001243
RECORD_TITLE: alpha-Cyperone; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 % (nominal)
AC$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 13.141 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$SPLASH: splash10-03di-3900000000-464b297700856c478ae1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2.5
  67.0542 C5H7+ 1 67.0542 -1.09
  69.0699 C5H9+ 1 69.0699 -0.24
  77.0386 C6H5+ 1 77.0386 0.13
  79.0542 C6H7+ 1 79.0542 0.21
  81.0699 C6H9+ 1 81.0699 -0.2
  83.049 C5H7O+ 1 83.0491 -1.41
  83.0855 C6H11+ 1 83.0855 0.23
  91.0542 C7H7+ 1 91.0542 -0.4
  93.0699 C7H9+ 1 93.0699 -0.2
  95.0855 C7H11+ 1 95.0855 -0.06
  97.0648 C6H9O+ 1 97.0648 -0.15
  105.0698 C8H9+ 1 105.0699 -0.62
  107.0855 C8H11+ 1 107.0855 -0.39
  109.0647 C7H9O+ 1 109.0648 -0.79
  109.1011 C8H13+ 1 109.1012 -0.45
  111.0804 C7H11O+ 1 111.0804 -0.63
  117.0698 C9H9+ 1 117.0699 -0.3
  119.0855 C9H11+ 1 119.0855 -0.18
  121.0647 C8H9O+ 1 121.0648 -0.42
  121.1012 C9H13+ 1 121.1012 -0.18
  123.0804 C8H11O+ 1 123.0804 -0.6
  123.1168 C9H15+ 1 123.1168 -0.23
  125.0958 C8H13O+ 1 125.0961 -1.99
  131.0855 C10H11+ 1 131.0855 -0.1
  133.1012 C10H13+ 1 133.1012 0.05
  135.0804 C9H11O+ 1 135.0804 -0.3
  135.1168 C10H15+ 1 135.1168 -0.25
  137.096 C9H13O+ 1 137.0961 -0.5
  138.1039 C9H14O+ 1 138.1039 -0.05
  145.1012 C11H13+ 1 145.1012 -0.1
  147.1168 C11H15+ 1 147.1168 -0.27
  149.0961 C10H13O+ 1 149.0961 -0.08
  149.1329 C11H17+ 1 149.1325 2.82
  150.1038 C10H14O+ 1 150.1039 -0.69
  151.1116 C10H15O+ 1 151.1117 -1
  158.1092 C12H14+ 1 158.109 0.98
  159.1168 C12H15+ 1 159.1168 0.04
  161.096 C11H13O+ 1 161.0961 -0.42
  161.1327 C12H17+ 1 161.1325 1.23
  162.1041 C11H14O+ 1 162.1039 1.02
  163.1118 C11H15O+ 1 163.1117 0.29
  164.119 C11H16O+ 1 164.1196 -3.33
  173.1322 C13H17+ 1 173.1325 -1.44
  175.1484 C13H19+ 1 175.1481 1.57
  176.1196 C12H16O+ 1 176.1196 0.24
  177.1273 C12H17O+ 1 177.1274 -0.28
  189.1272 C13H17O+ 1 189.1274 -0.75
  201.1635 C15H21+ 1 201.1638 -1.14
  204.1509 C14H20O+ 1 204.1509 0.4
  219.1743 C15H23O+ 1 219.1743 -0.1
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  55.0541 11628.3 26
  67.0542 55088.3 123
  69.0699 17275.6 38
  77.0386 4958.1 11
  79.0542 31352 70
  81.0699 95702.5 214
  83.049 4509.5 10
  83.0855 10351.4 23
  91.0542 27650.1 61
  93.0699 77100.4 172
  95.0855 88391.6 197
  97.0648 131795 294
  105.0698 50879.5 113
  107.0855 63456.6 142
  109.0647 13309.2 29
  109.1011 113849.8 254
  111.0804 446365.8 999
  117.0698 12463 27
  119.0855 61302.3 137
  121.0647 13798.6 30
  121.1012 42392.8 94
  123.0804 159399.6 356
  123.1168 15599.5 34
  125.0958 6855.3 15
  131.0855 19665.7 44
  133.1012 20627.1 46
  135.0804 44635.9 99
  135.1168 29099.3 65
  137.096 112770.1 252
  138.1039 20131.8 45
  145.1012 46863.9 104
  147.1168 36589.7 81
  149.0961 22342.3 50
  149.1329 2757.4 6
  150.1038 6110.1 13
  151.1116 3290.3 7
  158.1092 3162 7
  159.1168 24632.6 55
  161.096 13927.2 31
  161.1327 9713.2 21
  162.1041 4881 10
  163.1118 84458 189
  164.119 2776 6
  173.1322 6102.1 13
  175.1484 3363.9 7
  176.1196 12582 28
  177.1273 8959 20
  189.1272 7297.2 16
  201.1635 6485.9 14
  204.1509 7413.6 16
  219.1743 31487.7 70
//