ACCESSION: MSBNK-NaToxAq-NA001625
RECORD_TITLE: alpha-Cyperone; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0ika-0910000000-f6002ee7d77f312f2149
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0543 C5H7+ 1 67.0542 0.51
  77.0385 C6H5+ 1 77.0386 -0.35
  79.0543 C6H7+ 1 79.0542 1.41
  81.07 C6H9+ 1 81.0699 1.18
  91.0544 C7H7+ 1 91.0542 1.99
  93.07 C7H9+ 1 93.0699 0.95
  95.0856 C7H11+ 1 95.0855 1.03
  97.0649 C6H9O+ 1 97.0648 0.92
  105.07 C8H9+ 1 105.0699 0.99
  107.0856 C8H11+ 1 107.0855 0.98
  109.0649 C7H9O+ 1 109.0648 1.12
  109.1013 C8H13+ 1 109.1012 0.83
  111.0805 C7H11O+ 1 111.0804 0.55
  117.0701 C9H9+ 1 117.0699 1.64
  119.0856 C9H11+ 1 119.0855 0.97
  121.0649 C8H9O+ 1 121.0648 0.9
  121.1013 C9H13+ 1 121.1012 0.7
  123.0805 C8H11O+ 1 123.0804 0.88
  123.1169 C9H15+ 1 123.1168 0.81
  125.0962 C8H13O+ 1 125.0961 0.73
  131.0856 C10H11+ 1 131.0855 0.69
  133.1013 C10H13+ 1 133.1012 0.91
  135.0806 C9H11O+ 1 135.0804 0.97
  135.1169 C10H15+ 1 135.1168 0.68
  137.0962 C9H13O+ 1 137.0961 0.95
  137.1326 C10H17+ 1 137.1325 0.89
  139.1119 C9H15O+ 1 139.1117 1.47
  145.1013 C11H13+ 1 145.1012 0.99
  147.117 C11H15+ 1 147.1168 0.89
  149.0962 C10H13O+ 1 149.0961 0.73
  149.1326 C11H17+ 1 149.1325 0.87
  151.1118 C10H15O+ 1 151.1117 0.69
  159.117 C12H15+ 1 159.1168 1.3
  161.1327 C12H17+ 1 161.1325 1.48
  162.1042 C11H14O+ 1 162.1039 1.9
  163.1119 C11H15O+ 1 163.1117 0.76
  173.1327 C13H17+ 1 173.1325 1.18
  175.1483 C13H19+ 1 175.1481 0.91
  176.12 C12H16O+ 1 176.1196 2.34
  177.1276 C12H17O+ 1 177.1274 1.12
  177.164 C13H21+ 1 177.1638 1.07
  191.1432 C13H19O+ 1 191.143 0.73
  191.1796 C14H23+ 1 191.1794 0.76
  201.1639 C15H21+ 1 201.1638 0.64
  204.1511 C14H20O+ 1 204.1509 1.1
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  67.0543 58161.9 21
  77.0385 13086.5 4
  79.0543 52097.1 19
  81.07 146303 54
  91.0544 44116 16
  93.07 145618.6 54
  95.0856 476959.2 177
  97.0649 636020.3 236
  105.07 320430.9 119
  107.0856 370850.6 137
  109.0649 74336.9 27
  109.1013 931978.1 346
  111.0805 929091.4 345
  117.0701 26265.5 9
  119.0856 494489.2 183
  121.0649 62769.3 23
  121.1013 394630.5 146
  123.0805 438252.9 162
  123.1169 358573.3 133
  125.0962 121141.5 45
  131.0856 248666.2 92
  133.1013 179829.2 66
  135.0806 388159.7 144
  135.1169 285855.4 106
  137.0962 134154.6 49
  137.1326 20402.9 7
  139.1119 25248.5 9
  145.1013 1148766.6 427
  147.117 569077.1 211
  149.0962 359954.4 133
  149.1326 109320.7 40
  151.1118 26766.5 9
  159.117 1156702.1 429
  161.1327 845944 314
  162.1042 24980.9 9
  163.1119 2687545 999
  173.1327 947812.7 352
  175.1483 256188.9 95
  176.12 55478.3 20
  177.1276 284339.6 105
  177.164 137093.7 50
  191.1432 99021.7 36
  191.1796 157955.6 58
  201.1639 2415590.5 897
  204.1511 27227.2 10
//