ACCESSION: MSBNK-NaToxAq-NA001752
RECORD_TITLE: alpha-Cyperone; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal)
AC$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$SPLASH: splash10-0ika-0910000000-b8939297b66054d3b508
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.14
  69.0698 C5H9+ 1 69.0699 -0.59
  77.0386 C6H5+ 1 77.0386 0.77
  79.0543 C6H7+ 1 79.0542 1.15
  81.0699 C6H9+ 1 81.0699 0.83
  83.0491 C5H7O+ 1 83.0491 -0.58
  91.0543 C7H7+ 1 91.0542 0.81
  93.0699 C7H9+ 1 93.0699 0.77
  95.0856 C7H11+ 1 95.0855 0.83
  97.0649 C6H9O+ 1 97.0648 0.76
  105.0699 C8H9+ 1 105.0699 0.52
  107.0856 C8H11+ 1 107.0855 0.84
  109.0649 C7H9O+ 1 109.0648 0.59
  109.1013 C8H13+ 1 109.1012 0.72
  111.0805 C7H11O+ 1 111.0804 0.45
  117.0699 C9H9+ 1 117.0699 0.48
  119.0856 C9H11+ 1 119.0855 0.82
  121.0648 C8H9O+ 1 121.0648 0.32
  121.1013 C9H13+ 1 121.1012 0.63
  123.0805 C8H11O+ 1 123.0804 0.64
  123.1169 C9H15+ 1 123.1168 0.63
  125.0962 C8H13O+ 1 125.0961 0.62
  131.0856 C10H11+ 1 131.0855 0.56
  133.1013 C10H13+ 1 133.1012 0.79
  135.0806 C9H11O+ 1 135.0804 0.96
  135.1169 C10H15+ 1 135.1168 0.56
  137.0962 C9H13O+ 1 137.0961 0.5
  137.1327 C10H17+ 1 137.1325 1.33
  139.112 C9H15O+ 1 139.1117 2.02
  145.1013 C11H13+ 1 145.1012 0.7
  147.1169 C11H15+ 1 147.1168 0.73
  149.0962 C10H13O+ 1 149.0961 0.91
  149.1326 C11H17+ 1 149.1325 0.75
  151.112 C10H15O+ 1 151.1117 1.69
  159.117 C12H15+ 1 159.1168 1.04
  161.1327 C12H17+ 1 161.1325 1.3
  162.104 C11H14O+ 1 162.1039 0.4
  163.1119 C11H15O+ 1 163.1117 0.67
  173.1326 C13H17+ 1 173.1325 0.95
  175.1482 C13H19+ 1 175.1481 0.58
  176.1197 C12H16O+ 1 176.1196 0.88
  177.1275 C12H17O+ 1 177.1274 0.79
  177.1639 C13H21+ 1 177.1638 0.91
  191.1433 C13H19O+ 1 191.143 1.11
  191.1796 C14H23+ 1 191.1794 0.67
  201.1638 C15H21+ 1 201.1638 0.26
  204.1511 C14H20O+ 1 204.1509 1.02
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  67.0542 25818.4 23
  69.0698 4948.9 4
  77.0386 4569.6 4
  79.0543 22683.8 20
  81.0699 63622.5 57
  83.0491 2398.4 2
  91.0543 19048.6 17
  93.0699 58837.2 53
  95.0856 178582.5 162
  97.0649 259859.8 236
  105.0699 137037 124
  107.0856 162023.8 147
  109.0649 28232.3 25
  109.1013 370378.6 336
  111.0805 372610.2 338
  117.0699 12179.4 11
  119.0856 190465.7 173
  121.0648 29049.5 26
  121.1013 155317.7 141
  123.0805 176142.1 160
  123.1169 129968.6 118
  125.0962 37604.2 34
  131.0856 96586.8 87
  133.1013 75441.4 68
  135.0806 150963.9 137
  135.1169 118144.4 107
  137.0962 59181.7 53
  137.1327 6582.6 5
  139.112 9399.1 8
  145.1013 452371.8 411
  147.1169 218043.5 198
  149.0962 137284.8 124
  149.1326 42259.1 38
  151.112 9330 8
  159.117 472361.3 429
  161.1327 348284.6 316
  162.104 6480.2 5
  163.1119 1098189.4 999
  173.1326 388074.2 353
  175.1482 106732.8 97
  176.1197 21017.7 19
  177.1275 100655.9 91
  177.1639 54225.2 49
  191.1433 34727.7 31
  191.1796 58069.8 52
  201.1638 926299.4 842
  204.1511 10120.7 9
//