ACCESSION: MSBNK-NaToxAq-NA001878
RECORD_TITLE: alpha-Cyperone; LC-ESI-ITFT; MS2; CE: 115%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 115 % (nominal)
AC$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$SPLASH: splash10-01r6-9700000000-e30598a8c3fb0fbfb9b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2.2
  65.0386 C5H5+ 1 65.0386 -0.2
  67.0542 C5H7+ 1 67.0542 -0.56
  69.0335 C4H5O+ 1 69.0335 -0.24
  69.0698 C5H9+ 1 69.0699 -0.7
  77.0386 C6H5+ 1 77.0386 0.24
  79.0542 C6H7+ 1 79.0542 0.11
  80.0618 C6H8+ 1 80.0621 -3.3
  81.0699 C6H9+ 1 81.0699 -0.1
  83.0491 C5H7O+ 1 83.0491 0.03
  83.0855 C6H11+ 1 83.0855 -0.63
  91.0542 C7H7+ 1 91.0542 -0.16
  92.0619 C7H8+ 1 92.0621 -1.92
  93.0699 C7H9+ 1 93.0699 -0.04
  95.0492 C6H7O+ 1 95.0491 0.28
  95.0855 C7H11+ 1 95.0855 0.02
  97.0648 C6H9O+ 1 97.0648 -0.2
  103.0542 C8H7+ 1 103.0542 0.06
  104.062 C8H8+ 1 104.0621 -0.23
  105.0698 C8H9+ 1 105.0699 -0.28
  107.0491 C7H7O+ 1 107.0491 -0.46
  107.0855 C8H11+ 1 107.0855 -0.11
  108.057 C7H8O+ 1 108.057 -0.09
  109.0647 C7H9O+ 1 109.0648 -0.43
  109.1011 C8H13+ 1 109.1012 -0.37
  111.0804 C7H11O+ 1 111.0804 -0.21
  115.0542 C9H7+ 1 115.0542 -0.28
  116.0616 C9H8+ 1 116.0621 -3.9
  117.0699 C9H9+ 1 117.0699 -0.09
  119.0855 C9H11+ 1 119.0855 -0.56
  121.0647 C8H9O+ 1 121.0648 -0.55
  121.1011 C9H13+ 1 121.1012 -0.68
  122.0726 C8H10O+ 1 122.0726 -0.37
  123.0804 C8H11O+ 1 123.0804 -0.31
  128.0619 C10H8+ 1 128.0621 -0.81
  129.0698 C10H9+ 1 129.0699 -0.58
  130.0774 C10H10+ 1 130.0777 -2
  131.0854 C10H11+ 1 131.0855 -0.72
  133.0651 C9H9O+ 1 133.0648 2.21
  133.1012 C10H13+ 1 133.1012 -0.15
  135.0804 C9H11O+ 1 135.0804 -0.66
  137.096 C9H13O+ 1 137.0961 -0.89
  142.078 C11H10+ 1 142.0777 1.8
  143.0853 C11H11+ 1 143.0855 -1.32
  145.1016 C11H13+ 1 145.1012 2.79
  147.0804 C10H11O+ 1 147.0804 -0.2
  149.0955 C10H13O+ 1 149.0961 -3.88
  161.0962 C11H13O+ 1 161.0961 0.58
  189.1272 C13H17O+ 1 189.1274 -1.04
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  55.0541 7430.6 36
  65.0386 8698 42
  67.0542 102601.9 503
  69.0335 6955.1 34
  69.0698 11956.5 58
  77.0386 84778.5 415
  79.0542 102788.1 504
  80.0618 3834.2 18
  81.0699 84874.5 416
  83.0491 5613.6 27
  83.0855 9970.3 48
  91.0542 176515 865
  92.0619 2785.8 13
  93.0699 101100.2 495
  95.0492 26478.5 129
  95.0855 51556.3 252
  97.0648 40890.4 200
  103.0542 14444.1 70
  104.062 4818.9 23
  105.0698 91897 450
  107.0491 12543.7 61
  107.0855 21092.5 103
  108.057 10972.3 53
  109.0647 15527.8 76
  109.1011 10938.9 53
  111.0804 203724.6 999
  115.0542 14132 69
  116.0616 4056.8 19
  117.0699 24485.5 120
  119.0855 34999.6 171
  121.0647 24477.5 120
  121.1011 2957 14
  122.0726 5402.6 26
  123.0804 71056 348
  128.0619 15203.9 74
  129.0698 17220 84
  130.0774 7797.1 38
  131.0854 12896.5 63
  133.0651 3646.9 17
  133.1012 5595.5 27
  135.0804 18980 93
  137.096 19549.4 95
  142.078 3691.4 18
  143.0853 15921.2 78
  145.1016 4938.6 24
  147.0804 7882.4 38
  149.0955 3333.1 16
  161.0962 19014.6 93
  189.1272 5226.5 25
//