ACCESSION: MSBNK-NaToxAq-NA001373
RECORD_TITLE: alpha-Cyperone; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-03dl-5900000000-a26fbbc3e640a1382e73
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -3.4
  67.0541 C5H7+ 1 67.0542 -1.28
  69.0335 C4H5O+ 1 69.0335 -0.34
  69.0698 C5H9+ 1 69.0699 -1.34
  77.0386 C6H5+ 1 77.0386 -0.24
  79.0542 C6H7+ 1 79.0542 -0.29
  81.0698 C6H9+ 1 81.0699 -0.55
  83.0491 C5H7O+ 1 83.0491 -0.6
  83.0855 C6H11+ 1 83.0855 0.21
  91.0542 C7H7+ 1 91.0542 -0.56
  93.0698 C7H9+ 1 93.0699 -0.42
  95.0491 C6H7O+ 1 95.0491 -0.35
  95.0855 C7H11+ 1 95.0855 -0.52
  97.0647 C6H9O+ 1 97.0648 -0.55
  105.0698 C8H9+ 1 105.0699 -0.62
  107.049 C7H7O+ 1 107.0491 -1.58
  107.0855 C8H11+ 1 107.0855 -0.52
  108.0568 C7H8O+ 1 108.057 -1.2
  109.0648 C7H9O+ 1 109.0648 0.22
  109.1011 C8H13+ 1 109.1012 -0.48
  111.0804 C7H11O+ 1 111.0804 -0.72
  117.0698 C9H9+ 1 117.0699 -0.66
  119.0854 C9H11+ 1 119.0855 -0.7
  121.0647 C8H9O+ 1 121.0648 -0.53
  121.1011 C9H13+ 1 121.1012 -0.67
  122.0724 C8H10O+ 1 122.0726 -2.02
  123.0804 C8H11O+ 1 123.0804 -0.7
  124.0878 C8H12O+ 1 124.0883 -3.4
  129.0697 C10H9+ 1 129.0699 -1.6
  130.0777 C10H10+ 1 130.0777 0.16
  131.0855 C10H11+ 1 131.0855 -0.09
  133.1011 C10H13+ 1 133.1012 -0.31
  135.0803 C9H11O+ 1 135.0804 -0.68
  135.1166 C10H15+ 1 135.1168 -1.42
  136.0882 C9H12O+ 1 136.0883 -0.44
  137.096 C9H13O+ 1 137.0961 -0.43
  138.1038 C9H14O+ 1 138.1039 -0.65
  143.0855 C11H11+ 1 143.0855 -0.06
  144.0933 C11H12+ 1 144.0934 -0.03
  145.1011 C11H13+ 1 145.1012 -0.85
  147.0808 C10H11O+ 1 147.0804 2.3
  147.1167 C11H15+ 1 147.1168 -0.76
  148.0878 C10H12O+ 1 148.0883 -3.15
  149.096 C10H13O+ 1 149.0961 -0.56
  157.1016 C12H13+ 1 157.1012 2.5
  159.1171 C12H15+ 1 159.1168 1.55
  161.0962 C11H13O+ 1 161.0961 0.59
  162.1037 C11H14O+ 1 162.1039 -1.57
  163.1116 C11H15O+ 1 163.1117 -1
  175.1116 C12H15O+ 1 175.1117 -0.99
  176.1199 C12H16O+ 1 176.1196 1.79
  189.1275 C13H17O+ 1 189.1274 0.52
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  55.054 11015.5 24
  67.0541 100171.9 221
  69.0335 6947.2 15
  69.0698 19374.7 42
  77.0386 36146 80
  79.0542 81496.5 180
  81.0698 118387.9 262
  83.0491 10726.1 23
  83.0855 16741.3 37
  91.0542 109549.9 242
  93.0698 134469.4 297
  95.0491 14153 31
  95.0855 92335.2 204
  97.0647 101344.6 224
  105.0698 89912.3 199
  107.049 5889.3 13
  107.0855 59005.1 130
  108.0568 4957.1 10
  109.0648 21567.2 47
  109.1011 48682.5 107
  111.0804 451347.1 999
  117.0698 19685 43
  119.0854 56586.2 125
  121.0647 25275 55
  121.1011 14603.1 32
  122.0724 7001.5 15
  123.0804 155678.9 344
  124.0878 2727.4 6
  129.0697 9877.8 21
  130.0777 11753.2 26
  131.0855 21018.1 46
  133.1011 11027.3 24
  135.0803 36183.6 80
  135.1166 8206.7 18
  136.0882 6045.2 13
  137.096 78585.6 173
  138.1038 9456.9 20
  143.0855 16839.7 37
  144.0933 4500.3 9
  145.1011 24470.2 54
  147.0808 6936.9 15
  147.1167 7438.1 16
  148.0878 4264.2 9
  149.096 11769.1 26
  157.1016 2616.3 5
  159.1171 2972.1 6
  161.0962 29127.8 64
  162.1037 4592.5 10
  163.1116 20193.1 44
  175.1116 2667.7 5
  176.1199 3789.3 8
  189.1275 20476.3 45
//