ACCESSION: MSBNK-NaToxAq-NA001880
RECORD_TITLE: alpha-Cyperone; LC-ESI-ITFT; MS2; CE: 125%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 125 % (nominal)
AC$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$SPLASH: splash10-002f-9600000000-b499be69a80a331fa3c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.68
  65.0386 C5H5+ 1 65.0386 -0.08
  67.0542 C5H7+ 1 67.0542 -0.67
  69.0335 C4H5O+ 1 69.0335 0.09
  69.0699 C5H9+ 1 69.0699 0.29
  77.0386 C6H5+ 1 77.0386 0.04
  79.0542 C6H7+ 1 79.0542 -0.18
  80.0623 C6H8+ 1 80.0621 3.28
  81.0699 C6H9+ 1 81.0699 -0.2
  83.0492 C5H7O+ 1 83.0491 0.3
  83.0854 C6H11+ 1 83.0855 -1.09
  91.0542 C7H7+ 1 91.0542 -0.32
  92.0621 C7H8+ 1 92.0621 0.07
  93.0699 C7H9+ 1 93.0699 -0.04
  95.0491 C6H7O+ 1 95.0491 -0.21
  95.0855 C7H11+ 1 95.0855 0.02
  96.0571 C6H8O+ 1 96.057 1.86
  97.0648 C6H9O+ 1 97.0648 -0.35
  103.0542 C8H7+ 1 103.0542 -0.02
  104.062 C8H8+ 1 104.0621 -0.67
  105.0698 C8H9+ 1 105.0699 -0.43
  107.0492 C7H7O+ 1 107.0491 0.11
  107.0855 C8H11+ 1 107.0855 -0.47
  108.057 C7H8O+ 1 108.057 0.69
  109.0647 C7H9O+ 1 109.0648 -0.5
  109.1012 C8H13+ 1 109.1012 0.61
  111.0804 C7H11O+ 1 111.0804 -0.41
  115.0541 C9H7+ 1 115.0542 -0.94
  116.0616 C9H8+ 1 116.0621 -3.7
  117.0699 C9H9+ 1 117.0699 -0.16
  119.0855 C9H11+ 1 119.0855 0.02
  121.0647 C8H9O+ 1 121.0648 -0.49
  121.1014 C9H13+ 1 121.1012 2.02
  122.0726 C8H10O+ 1 122.0726 -0.24
  123.0804 C8H11O+ 1 123.0804 -0.31
  128.0621 C10H8+ 1 128.0621 0.02
  129.0699 C10H9+ 1 129.0699 -0.11
  130.0777 C10H10+ 1 130.0777 -0.12
  131.0852 C10H11+ 1 131.0855 -2.58
  133.0646 C9H9O+ 1 133.0648 -1.11
  133.101 C10H13+ 1 133.1012 -1.18
  135.0804 C9H11O+ 1 135.0804 -0.2
  137.0959 C9H13O+ 1 137.0961 -1.67
  142.0777 C11H10+ 1 142.0777 -0.24
  143.0854 C11H11+ 1 143.0855 -1.1
  146.0729 C10H10O+ 1 146.0726 1.79
  147.0805 C10H11O+ 1 147.0804 0.73
  149.096 C10H13O+ 1 149.0961 -0.71
  161.0961 C11H13O+ 1 161.0961 0.01
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  55.0542 4753.9 33
  65.0386 11573.1 81
  67.0542 63943.8 448
  69.0335 6070.3 42
  69.0699 5486.4 38
  77.0386 77706.8 545
  79.0542 85327.5 598
  80.0623 4614.2 32
  81.0699 53798.3 377
  83.0492 5093.3 35
  83.0854 4422.9 31
  91.0542 142361.9 999
  92.0621 2402.5 16
  93.0699 62697.7 439
  95.0491 22435.8 157
  95.0855 27654.8 194
  96.0571 3009.5 21
  97.0648 20487.3 143
  103.0542 12405.8 87
  104.062 3619.3 25
  105.0698 55207.6 387
  107.0492 11868.9 83
  107.0855 11268.7 79
  108.057 9194 64
  109.0647 10530.3 73
  109.1012 3507.7 24
  111.0804 91373.6 641
  115.0541 11246.4 78
  116.0616 3130.1 21
  117.0699 17919.6 125
  119.0855 17742.3 124
  121.0647 17664 123
  121.1014 1614.6 11
  122.0726 2811.8 19
  123.0804 37449.7 262
  128.0621 14975.8 105
  129.0699 16529.6 115
  130.0777 2741.8 19
  131.0852 5731.5 40
  133.0646 4844.3 33
  133.101 3227 22
  135.0804 12092.8 84
  137.0959 4345.1 30
  142.0777 3604.9 25
  143.0854 9661.1 67
  146.0729 2881 20
  147.0805 2567.5 18
  149.096 1717.5 12
  161.0961 7354.5 51
//