ACCESSION: MSBNK-NaToxAq-NA002106
RECORD_TITLE: alpha-Cyperone; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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 13.134 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$SPLASH: splash10-0ika-0910000000-12b8da9a7358f2a812bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.68
  67.0543 C5H7+ 1 67.0542 0.8
  77.0387 C6H5+ 1 77.0386 1.82
  79.0543 C6H7+ 1 79.0542 0.79
  81.07 C6H9+ 1 81.0699 0.93
  91.0544 C7H7+ 1 91.0542 1.77
  93.07 C7H9+ 1 93.0699 0.94
  95.0856 C7H11+ 1 95.0855 0.91
  97.0649 C6H9O+ 1 97.0648 0.98
  105.07 C8H9+ 1 105.0699 0.73
  107.0856 C8H11+ 1 107.0855 1.03
  109.0649 C7H9O+ 1 109.0648 0.69
  109.1013 C8H13+ 1 109.1012 0.89
  111.0805 C7H11O+ 1 111.0804 0.68
  117.07 C9H9+ 1 117.0699 0.69
  119.0857 C9H11+ 1 119.0855 1.11
  121.0649 C8H9O+ 1 121.0648 0.96
  121.1013 C9H13+ 1 121.1012 0.76
  123.0806 C8H11O+ 1 123.0804 0.93
  123.1169 C9H15+ 1 123.1168 0.86
  125.0961 C8H13O+ 1 125.0961 0.4
  131.0856 C10H11+ 1 131.0855 0.68
  133.1012 C10H13+ 1 133.1012 0.54
  135.0806 C9H11O+ 1 135.0804 0.92
  135.1169 C10H15+ 1 135.1168 0.63
  137.0962 C9H13O+ 1 137.0961 0.67
  137.1327 C10H17+ 1 137.1325 1.72
  139.1118 C9H15O+ 1 139.1117 0.3
  145.1013 C11H13+ 1 145.1012 0.79
  147.1169 C11H15+ 1 147.1168 0.68
  149.0962 C10H13O+ 1 149.0961 0.62
  149.1326 C11H17+ 1 149.1325 1.07
  151.112 C10H15O+ 1 151.1117 1.52
  159.117 C12H15+ 1 159.1168 1.19
  161.1327 C12H17+ 1 161.1325 1.38
  162.1041 C11H14O+ 1 162.1039 1.42
  163.1119 C11H15O+ 1 163.1117 0.76
  173.1327 C13H17+ 1 173.1325 1.23
  175.1483 C13H19+ 1 175.1481 0.79
  176.1197 C12H16O+ 1 176.1196 1
  177.1276 C12H17O+ 1 177.1274 1
  177.164 C13H21+ 1 177.1638 1.03
  191.1432 C13H19O+ 1 191.143 1.04
  191.1796 C14H23+ 1 191.1794 0.68
  201.1639 C15H21+ 1 201.1638 0.69
  204.1513 C14H20O+ 1 204.1509 1.9
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  55.0542 3320.6 2
  67.0543 25927.8 20
  77.0387 4123.8 3
  79.0543 27881.9 21
  81.07 75546.1 58
  91.0544 23556.3 18
  93.07 69363.2 53
  95.0856 217288.3 168
  97.0649 313780.6 242
  105.07 152324.5 117
  107.0856 192668.9 149
  109.0649 38548.6 29
  109.1013 445329.8 344
  111.0805 444626.7 343
  117.07 14582.4 11
  119.0857 235285.8 182
  121.0649 31527.8 24
  121.1013 193280.6 149
  123.0806 225260.8 174
  123.1169 160898.9 124
  125.0961 50877.4 39
  131.0856 116431.9 90
  133.1012 87559.5 67
  135.0806 184847.3 142
  135.1169 143201.2 110
  137.0962 72387.1 55
  137.1327 9295.9 7
  139.1118 11021 8
  145.1013 573925.4 443
  147.1169 256192 198
  149.0962 171266.7 132
  149.1326 53926 41
  151.112 10305.6 7
  159.117 549488.2 425
  161.1327 406791.3 314
  162.1041 11891.7 9
  163.1119 1291379.2 999
  173.1327 462330.2 357
  175.1483 125294.7 96
  176.1197 22944.2 17
  177.1276 130098.5 100
  177.164 70979.2 54
  191.1432 48037.5 37
  191.1796 66413 51
  201.1639 1128477.5 872
  204.1513 15166 11
//