MassBank Record: NA000862

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alpha-Cyperone; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: NA000862
RECORD_TITLE: alpha-Cyperone; LC-ESI-ITFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 13.110 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 219.1741
MS$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$SPLASH: splash10-014i-0490000000-447de2e50a9923484662
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.44
  79.0542 C6H7+ 1 79.0542 -0.62
  81.0699 C6H9+ 1 81.0699 0.7
  91.0544 C7H7+ 1 91.0542 1.38
  93.0699 C7H9+ 1 93.0699 0.56
  95.0856 C7H11+ 1 95.0855 0.58
  97.0648 C6H9O+ 1 97.0648 0.52
  105.0699 C8H9+ 1 105.0699 0.44
  107.0856 C8H11+ 1 107.0855 0.56
  109.0648 C7H9O+ 1 109.0648 -0.29
  109.1012 C8H13+ 1 109.1012 0.33
  111.0805 C7H11O+ 1 111.0804 0.26
  119.0856 C9H11+ 1 119.0855 0.47
  121.0651 C8H9O+ 1 121.0648 2.66
  121.1012 C9H13+ 1 121.1012 0.38
  123.0805 C8H11O+ 1 123.0804 0.17
  123.1169 C9H15+ 1 123.1168 0.47
  125.0961 C8H13O+ 1 125.0961 0.01
  131.0856 C10H11+ 1 131.0855 0.23
  133.1012 C10H13+ 1 133.1012 0
  135.0805 C9H11O+ 1 135.0804 0.64
  135.1169 C10H15+ 1 135.1168 0.24
  137.0963 C9H13O+ 1 137.0961 1.4
  139.1119 C9H15O+ 1 139.1117 0.82
  145.1013 C11H13+ 1 145.1012 0.53
  147.1169 C11H15+ 1 147.1168 0.29
  149.0962 C10H13O+ 1 149.0961 0.5
  149.1325 C11H17+ 1 149.1325 0.24
  159.1169 C12H15+ 1 159.1168 0.5
  161.1326 C12H17+ 1 161.1325 0.62
  163.1118 C11H15O+ 1 163.1117 0.23
  173.1326 C13H17+ 1 173.1325 0.49
  175.1481 C13H19+ 1 175.1481 -0.04
  177.1275 C12H17O+ 1 177.1274 0.51
  177.1638 C13H21+ 1 177.1638 0.2
  191.1431 C13H19O+ 1 191.143 0.27
  191.1795 C14H23+ 1 191.1794 0.47
  201.1639 C15H21+ 1 201.1638 0.41
  219.1744 C15H23O+ 1 219.1743 0.1
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  67.0542 18225.4 1
  79.0542 18601.4 1
  81.0699 55866.8 5
  91.0544 11984 1
  93.0699 55219.1 5
  95.0856 195150.6 19
  97.0648 224870.2 22
  105.0699 119243 11
  107.0856 153941.4 15
  109.0648 26841.6 2
  109.1012 367281.3 36
  111.0805 357162.9 35
  119.0856 192140.1 18
  121.0651 16464.8 1
  121.1012 136792.8 13
  123.0805 143245.2 14
  123.1169 144830.9 14
  125.0961 42523.2 4
  131.0856 89612.2 8
  133.1012 55596.7 5
  135.0805 130301.3 12
  135.1169 86317.3 8
  137.0963 49205.2 4
  139.1119 11692 1
  145.1013 419915.7 41
  147.1169 193185.1 18
  149.0962 99523.2 9
  149.1325 37813.4 3
  159.1169 432148.7 42
  161.1326 350052.7 34
  163.1118 906804.8 89
  173.1326 381005.4 37
  175.1481 97796.1 9
  177.1275 85204.3 8
  177.1638 57198.1 5
  191.1431 35029.8 3
  191.1795 62366.3 6
  201.1639 1165677.8 114
  219.1744 10160632 999
//