ACCESSION: MSBNK-NaToxAq-NA001753
RECORD_TITLE: alpha-Cyperone; LC-ESI-ITFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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 13.126 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 219.174
MS$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$SPLASH: splash10-01r6-9600000000-157ec062a1b203eec55c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2.18
  65.0385 C5H5+ 1 65.0386 -0.62
  67.0542 C5H7+ 1 67.0542 -0.82
  69.0334 C4H5O+ 1 69.0335 -2.01
  69.0698 C5H9+ 1 69.0699 -0.7
  77.0386 C6H5+ 1 77.0386 -0.12
  79.0542 C6H7+ 1 79.0542 -0.3
  80.0619 C6H8+ 1 80.0621 -1.29
  81.0698 C6H9+ 1 81.0699 -0.67
  83.0492 C5H7O+ 1 83.0491 0.16
  83.0857 C6H11+ 1 83.0855 2.07
  91.0542 C7H7+ 1 91.0542 -0.62
  93.0698 C7H9+ 1 93.0699 -0.54
  94.0774 C7H10+ 1 94.0777 -3.48
  95.0492 C6H7O+ 1 95.0491 0.12
  95.0855 C7H11+ 1 95.0855 -0.53
  96.057 C6H8O+ 1 96.057 0.45
  97.0647 C6H9O+ 1 97.0648 -0.65
  103.0541 C8H7+ 1 103.0542 -0.98
  104.0623 C8H8+ 1 104.0621 2.05
  105.0698 C8H9+ 1 105.0699 -0.5
  107.0491 C7H7O+ 1 107.0491 -0.44
  107.0854 C8H11+ 1 107.0855 -0.8
  108.057 C7H8O+ 1 108.057 0.65
  109.0647 C7H9O+ 1 109.0648 -0.81
  109.1013 C8H13+ 1 109.1012 0.79
  111.0804 C7H11O+ 1 111.0804 -0.58
  115.054 C9H7+ 1 115.0542 -1.97
  116.0619 C9H8+ 1 116.0621 -1.1
  117.0698 C9H9+ 1 117.0699 -0.76
  119.0855 C9H11+ 1 119.0855 -0.21
  121.0648 C8H9O+ 1 121.0648 -0.24
  122.0724 C8H10O+ 1 122.0726 -1.99
  123.0804 C8H11O+ 1 123.0804 -0.6
  128.062 C10H8+ 1 128.0621 -0.26
  129.0698 C10H9+ 1 129.0699 -0.27
  130.0777 C10H10+ 1 130.0777 -0.14
  131.0856 C10H11+ 1 131.0855 0.32
  133.0645 C9H9O+ 1 133.0648 -2.13
  133.1016 C10H13+ 1 133.1012 3.08
  135.0803 C9H11O+ 1 135.0804 -0.96
  137.0962 C9H13O+ 1 137.0961 0.62
  143.0855 C11H11+ 1 143.0855 0.05
  145.101 C11H13+ 1 145.1012 -1.51
  147.0806 C10H11O+ 1 147.0804 0.79
  149.0959 C10H13O+ 1 149.0961 -1.45
  161.096 C11H13O+ 1 161.0961 -0.54
  189.1275 C13H17O+ 1 189.1274 0.41
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  55.0541 7286.4 38
  65.0385 11367 59
  67.0542 91038.1 478
  69.0334 6827.8 35
  69.0698 8245.3 43
  77.0386 100952.5 530
  79.0542 111798.2 587
  80.0619 4800.4 25
  81.0698 79268.5 416
  83.0492 7333.7 38
  83.0857 10106.4 53
  91.0542 190067.1 999
  93.0698 101239.8 532
  94.0774 4788.3 25
  95.0492 23697.3 124
  95.0855 40892.1 214
  96.057 2893 15
  97.0647 34799 182
  103.0541 17346.1 91
  104.0623 3218.2 16
  105.0698 72256.8 379
  107.0491 10613.2 55
  107.0854 20020.6 105
  108.057 12922.3 67
  109.0647 14099.6 74
  109.1013 7861 41
  111.0804 155318 816
  115.054 17579.7 92
  116.0619 5775 30
  117.0698 18179.9 95
  119.0855 24064.1 126
  121.0648 24721.8 129
  122.0724 5839.8 30
  123.0804 60157.1 316
  128.062 16773.6 88
  129.0698 19874 104
  130.0777 7444.9 39
  131.0856 10534 55
  133.0645 6592.9 34
  133.1016 3496.4 18
  135.0803 19252.7 101
  137.0962 12976.8 68
  143.0855 9022 47
  145.101 3117.1 16
  147.0806 6766.8 35
  149.0959 3631.9 19
  161.096 9011.2 47
  189.1275 5726.1 30
//