ACCESSION: MSBNK-NaToxAq-NA001751
RECORD_TITLE: alpha-Cyperone; LC-ESI-ITFT; MS2; CE: 110%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110 % (nominal)
AC$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$SPLASH: splash10-01r6-9800000000-624c39314c0ed786d826
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -3.29
  65.0385 C5H5+ 1 65.0386 -1.91
  67.0541 C5H7+ 1 67.0542 -1.17
  69.0334 C4H5O+ 1 69.0335 -1.35
  69.0697 C5H9+ 1 69.0699 -1.91
  71.0491 C4H7O+ 1 71.0491 -0.79
  77.0385 C6H5+ 1 77.0386 -0.62
  79.0542 C6H7+ 1 79.0542 -0.68
  80.0622 C6H8+ 1 80.0621 1.28
  81.0698 C6H9+ 1 81.0699 -0.67
  83.0491 C5H7O+ 1 83.0491 -0.21
  83.0855 C6H11+ 1 83.0855 -0.87
  91.0541 C7H7+ 1 91.0542 -1.04
  93.0698 C7H9+ 1 93.0699 -0.71
  95.0491 C6H7O+ 1 95.0491 -0.6
  95.0854 C7H11+ 1 95.0855 -0.86
  96.0569 C6H8O+ 1 96.057 -0.35
  97.0647 C6H9O+ 1 97.0648 -0.57
  103.0541 C8H7+ 1 103.0542 -1.65
  104.0617 C8H8+ 1 104.0621 -3.09
  105.0697 C8H9+ 1 105.0699 -1.22
  107.0491 C7H7O+ 1 107.0491 -0.08
  107.0854 C8H11+ 1 107.0855 -0.8
  108.0569 C7H8O+ 1 108.057 -0.98
  109.0646 C7H9O+ 1 109.0648 -1.51
  109.1011 C8H13+ 1 109.1012 -1.1
  110.0724 C7H10O+ 1 110.0726 -1.7
  111.0803 C7H11O+ 1 111.0804 -0.99
  115.0541 C9H7+ 1 115.0542 -1.44
  116.0618 C9H8+ 1 116.0621 -2.08
  117.0698 C9H9+ 1 117.0699 -0.3
  119.0854 C9H11+ 1 119.0855 -0.72
  121.0648 C8H9O+ 1 121.0648 -0.24
  121.1009 C9H13+ 1 121.1012 -2.33
  122.0723 C8H10O+ 1 122.0726 -2.42
  123.0803 C8H11O+ 1 123.0804 -0.91
  128.062 C10H8+ 1 128.0621 -0.62
  129.0697 C10H9+ 1 129.0699 -1.09
  130.0776 C10H10+ 1 130.0777 -0.61
  131.0855 C10H11+ 1 131.0855 -0.03
  133.0646 C9H9O+ 1 133.0648 -1.33
  133.1012 C10H13+ 1 133.1012 0.44
  135.0804 C9H11O+ 1 135.0804 -0.62
  137.096 C9H13O+ 1 137.0961 -0.61
  143.0855 C11H11+ 1 143.0855 -0.48
  144.0932 C11H12+ 1 144.0934 -0.89
  145.1012 C11H13+ 1 145.1012 -0.03
  147.0802 C10H11O+ 1 147.0804 -1.59
  161.0962 C11H13O+ 1 161.0961 0.6
  163.1113 C11H15O+ 1 163.1117 -2.89
  189.1272 C13H17O+ 1 189.1274 -0.8
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  55.054 8850.8 29
  65.0385 10516.1 34
  67.0541 114375 377
  69.0334 8740.1 28
  69.0697 14356.8 47
  71.0491 3430.3 11
  77.0385 86998.6 286
  79.0542 131959.8 435
  80.0622 3850.1 12
  81.0698 110813.5 365
  83.0491 8640.7 28
  83.0855 13952 46
  91.0541 197063.4 649
  93.0698 144857.1 477
  95.0491 29150.5 96
  95.0854 63456.5 209
  96.0569 3828 12
  97.0647 61191 201
  103.0541 13852.3 45
  104.0617 3129 10
  105.0697 112200.3 370
  107.0491 15325.5 50
  107.0854 35544.5 117
  108.0569 10247.8 33
  109.0646 21905.9 72
  109.1011 18399.1 60
  110.0724 3499.3 11
  111.0803 302933.5 999
  115.0541 12993.7 42
  116.0618 7973.3 26
  117.0698 28666.8 94
  119.0854 45864.4 151
  121.0648 32919.9 108
  121.1009 4928.2 16
  122.0723 7274.4 23
  123.0803 112441.1 370
  128.062 16285.6 53
  129.0697 22821.8 75
  130.0776 13995 46
  131.0855 15983.8 52
  133.0646 6785.5 22
  133.1012 7655 25
  135.0804 28690.2 94
  137.096 34175.1 112
  143.0855 16933.2 55
  144.0932 2804.2 9
  145.1012 8102.3 26
  147.0802 8674.7 28
  161.0962 19269.5 63
  163.1113 4820.7 15
  189.1272 11705.6 38
//