ACCESSION: MSBNK-NaToxAq-NA001750
RECORD_TITLE: alpha-Cyperone; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0ika-0910000000-8885be063ab699f8bd07
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.03
  69.07 C5H9+ 1 69.0699 2.28
  77.0385 C6H5+ 1 77.0386 -1.11
  79.0543 C6H7+ 1 79.0542 0.57
  81.0699 C6H9+ 1 81.0699 0.83
  91.0543 C7H7+ 1 91.0542 0.72
  93.0699 C7H9+ 1 93.0699 0.77
  95.0856 C7H11+ 1 95.0855 0.91
  97.0649 C6H9O+ 1 97.0648 0.76
  105.0699 C8H9+ 1 105.0699 0.59
  107.0856 C8H11+ 1 107.0855 0.84
  109.0649 C7H9O+ 1 109.0648 1.22
  109.1013 C8H13+ 1 109.1012 0.79
  111.0805 C7H11O+ 1 111.0804 0.45
  117.07 C9H9+ 1 117.0699 0.94
  119.0856 C9H11+ 1 119.0855 0.88
  121.0649 C8H9O+ 1 121.0648 0.95
  121.1013 C9H13+ 1 121.1012 0.69
  123.0805 C8H11O+ 1 123.0804 0.82
  123.1169 C9H15+ 1 123.1168 0.75
  125.0962 C8H13O+ 1 125.0961 0.8
  131.0856 C10H11+ 1 131.0855 0.79
  133.1013 C10H13+ 1 133.1012 0.67
  135.0806 C9H11O+ 1 135.0804 0.96
  135.1169 C10H15+ 1 135.1168 0.56
  137.0962 C9H13O+ 1 137.0961 0.95
  137.1326 C10H17+ 1 137.1325 0.89
  139.112 C9H15O+ 1 139.1117 1.91
  145.1013 C11H13+ 1 145.1012 0.81
  147.1169 C11H15+ 1 147.1168 0.73
  149.0962 C10H13O+ 1 149.0961 0.91
  149.1326 C11H17+ 1 149.1325 1.05
  151.1119 C10H15O+ 1 151.1117 1.09
  157.1014 C12H13+ 1 157.1012 1.73
  159.117 C12H15+ 1 159.1168 1.33
  161.1327 C12H17+ 1 161.1325 1.4
  162.104 C11H14O+ 1 162.1039 0.68
  163.1119 C11H15O+ 1 163.1117 0.76
  173.1327 C13H17+ 1 173.1325 1.13
  175.1482 C13H19+ 1 175.1481 0.49
  176.1197 C12H16O+ 1 176.1196 0.97
  177.1275 C12H17O+ 1 177.1274 0.87
  177.1639 C13H21+ 1 177.1638 0.65
  191.1432 C13H19O+ 1 191.143 0.64
  191.1796 C14H23+ 1 191.1794 0.99
  201.1639 C15H21+ 1 201.1638 0.41
  204.151 C14H20O+ 1 204.1509 0.57
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  67.0542 31799.7 21
  69.07 4191.1 2
  77.0385 6103.5 4
  79.0543 29237.1 19
  81.0699 78687.7 52
  91.0543 25872.5 17
  93.0699 85684.2 57
  95.0856 253712 169
  97.0649 343699.1 229
  105.0699 181745.3 121
  107.0856 204544.5 136
  109.0649 35185.1 23
  109.1013 495612.3 330
  111.0805 495106.3 330
  117.07 14232.3 9
  119.0856 257508.7 171
  121.0649 33513 22
  121.1013 212139.6 141
  123.0805 233099.1 155
  123.1169 186052 124
  125.0962 53116.3 35
  131.0856 130604.8 87
  133.1013 102959.3 68
  135.0806 197176.1 131
  135.1169 161793.6 108
  137.0962 80688.2 53
  137.1326 11560.5 7
  139.112 11673.7 7
  145.1013 617677.8 412
  147.1169 303444.8 202
  149.0962 203275.8 135
  149.1326 54033.8 36
  151.1119 14742.1 9
  157.1014 2928 1
  159.117 626700.6 418
  161.1327 460729.9 307
  162.104 10318.5 6
  163.1119 1496380.6 999
  173.1327 494946.8 330
  175.1482 138511.1 92
  176.1197 27465.3 18
  177.1275 141619.9 94
  177.1639 80628.3 53
  191.1432 48508.3 32
  191.1796 80095.6 53
  201.1639 1258610.1 840
  204.151 15261.6 10
//