ACCESSION: MSBNK-NaToxAq-NA001749
RECORD_TITLE: alpha-Cyperone; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100 % (nominal)
AC$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$SPLASH: splash10-03dl-7900000000-16fdec66238910f02b61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -1.69
  65.0385 C5H5+ 1 65.0386 -0.86
  67.0542 C5H7+ 1 67.0542 -0.94
  69.0334 C4H5O+ 1 69.0335 -1.46
  69.0699 C5H9+ 1 69.0699 -0.37
  71.0492 C4H7O+ 1 71.0491 0.6
  77.0386 C6H5+ 1 77.0386 0.08
  79.0542 C6H7+ 1 79.0542 -0.2
  80.062 C6H8+ 1 80.0621 -1.2
  81.0698 C6H9+ 1 81.0699 -0.39
  83.049 C5H7O+ 1 83.0491 -2.23
  83.0855 C6H11+ 1 83.0855 -0.32
  91.0542 C7H7+ 1 91.0542 -0.45
  93.0698 C7H9+ 1 93.0699 -0.38
  94.0778 C7H10+ 1 94.0777 1.23
  95.0491 C6H7O+ 1 95.0491 -0.28
  95.0855 C7H11+ 1 95.0855 -0.29
  97.0647 C6H9O+ 1 97.0648 -0.49
  103.0541 C8H7+ 1 103.0542 -1.43
  105.0698 C8H9+ 1 105.0699 -0.57
  107.0493 C7H7O+ 1 107.0491 1.27
  107.0855 C8H11+ 1 107.0855 -0.52
  108.0572 C7H8O+ 1 108.057 1.78
  109.0648 C7H9O+ 1 109.0648 -0.11
  109.1011 C8H13+ 1 109.1012 -0.26
  110.0729 C7H10O+ 1 110.0726 2.74
  111.0804 C7H11O+ 1 111.0804 -0.65
  115.0542 C9H7+ 1 115.0542 0.15
  116.0621 C9H8+ 1 116.0621 0.02
  117.0698 C9H9+ 1 117.0699 -0.56
  119.0855 C9H11+ 1 119.0855 -0.59
  121.0647 C8H9O+ 1 121.0648 -0.37
  121.1012 C9H13+ 1 121.1012 0.44
  122.0725 C8H10O+ 1 122.0726 -1.11
  123.0804 C8H11O+ 1 123.0804 -0.6
  128.062 C10H8+ 1 128.0621 -0.26
  129.0698 C10H9+ 1 129.0699 -0.27
  130.0776 C10H10+ 1 130.0777 -0.85
  131.0855 C10H11+ 1 131.0855 -0.03
  133.0649 C9H9O+ 1 133.0648 1.08
  133.1011 C10H13+ 1 133.1012 -0.7
  135.0804 C9H11O+ 1 135.0804 -0.05
  137.096 C9H13O+ 1 137.0961 -0.72
  143.0855 C11H11+ 1 143.0855 0.05
  144.0935 C11H12+ 1 144.0934 1.12
  145.101 C11H13+ 1 145.1012 -1.08
  147.0805 C10H11O+ 1 147.0804 0.48
  149.096 C10H13O+ 1 149.0961 -0.42
  157.1007 C12H13+ 1 157.1012 -3.03
  161.0961 C11H13O+ 1 161.0961 -0.06
  163.1118 C11H15O+ 1 163.1117 0.57
  189.1274 C13H17O+ 1 189.1274 -0.07
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  55.0541 17950.7 29
  65.0385 9303.3 15
  67.0542 180288.1 291
  69.0334 11567.1 18
  69.0699 22827.7 36
  71.0492 4340.1 7
  77.0386 91697.1 148
  79.0542 163736.5 264
  80.062 6373.6 10
  81.0698 202925.1 328
  83.049 11788.4 19
  83.0855 23386.3 37
  91.0542 232014.7 375
  93.0698 220643.2 356
  94.0778 4356.8 7
  95.0491 25212.6 40
  95.0855 121310 196
  97.0647 125796.8 203
  103.0541 12828.7 20
  105.0698 146839.5 237
  107.0493 11911.2 19
  107.0855 66042.8 106
  108.0572 9136 14
  109.0648 32098.6 51
  109.1011 38561.7 62
  110.0729 6387.5 10
  111.0804 617824.9 999
  115.0542 16317.7 26
  116.0621 7651 12
  117.0698 39995.8 64
  119.0855 84376.3 136
  121.0647 48854 78
  121.1012 14437.7 23
  122.0725 9055.8 14
  123.0804 216458.5 350
  128.062 11417.3 18
  129.0698 25766.2 41
  130.0776 20101 32
  131.0855 24781.6 40
  133.0649 10385.8 16
  133.1011 19013.5 30
  135.0804 61230 99
  137.096 82058.3 132
  143.0855 26998.9 43
  144.0935 6496.4 10
  145.101 26271.1 42
  147.0805 16442.8 26
  149.096 12738.3 20
  157.1007 8085.5 13
  161.0961 43853.2 70
  163.1118 11939.2 19
  189.1274 23816.3 38
//