ACCESSION: MSBNK-NaToxAq-NA002108
RECORD_TITLE: alpha-Cyperone; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0ika-0910000000-2820780b0153cbc9a975
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0543 C5H7+ 1 67.0542 0.69
  69.07 C5H9+ 1 69.0699 2.28
  77.0387 C6H5+ 1 77.0386 1.03
  79.0543 C6H7+ 1 79.0542 1.08
  81.07 C6H9+ 1 81.0699 1.4
  91.0543 C7H7+ 1 91.0542 1.35
  93.07 C7H9+ 1 93.0699 1.18
  95.0856 C7H11+ 1 95.0855 1.23
  97.0649 C6H9O+ 1 97.0648 1.14
  105.07 C8H9+ 1 105.0699 1.24
  107.0857 C8H11+ 1 107.0855 1.24
  109.0649 C7H9O+ 1 109.0648 1.11
  109.1013 C8H13+ 1 109.1012 1.17
  111.0805 C7H11O+ 1 111.0804 0.89
  117.0702 C9H9+ 1 117.0699 2.45
  119.0857 C9H11+ 1 119.0855 1.24
  121.065 C8H9O+ 1 121.0648 1.59
  121.1013 C9H13+ 1 121.1012 1.02
  123.0806 C8H11O+ 1 123.0804 1.11
  123.117 C9H15+ 1 123.1168 1.11
  125.0963 C8H13O+ 1 125.0961 1.31
  131.0856 C10H11+ 1 131.0855 0.91
  133.1014 C10H13+ 1 133.1012 1.46
  135.0806 C9H11O+ 1 135.0804 1.15
  135.117 C10H15+ 1 135.1168 0.97
  137.0963 C9H13O+ 1 137.0961 1.23
  137.1327 C10H17+ 1 137.1325 1.61
  139.1118 C9H15O+ 1 139.1117 0.63
  145.1013 C11H13+ 1 145.1012 1.11
  147.117 C11H15+ 1 147.1168 0.99
  149.0962 C10H13O+ 1 149.0961 0.93
  149.1327 C11H17+ 1 149.1325 1.18
  151.1122 C10H15O+ 1 151.1117 3.03
  159.1171 C12H15+ 1 159.1168 1.48
  161.1327 C12H17+ 1 161.1325 1.66
  162.1038 C11H14O+ 1 162.1039 -0.65
  163.1119 C11H15O+ 1 163.1117 1.04
  173.1327 C13H17+ 1 173.1325 1.5
  175.1483 C13H19+ 1 175.1481 1.14
  176.1199 C12H16O+ 1 176.1196 1.7
  177.1276 C12H17O+ 1 177.1274 1.34
  177.164 C13H21+ 1 177.1638 1.03
  191.1433 C13H19O+ 1 191.143 1.28
  191.1796 C14H23+ 1 191.1794 1.15
  201.164 C15H21+ 1 201.1638 0.91
  204.1508 C14H20O+ 1 204.1509 -0.12
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  67.0543 18163.4 21
  69.07 2747.8 3
  77.0387 4491.4 5
  79.0543 18324.7 21
  81.07 53272.3 63
  91.0543 13524.8 16
  93.07 45032.4 53
  95.0856 136644.4 163
  97.0649 198657.9 237
  105.07 101628 121
  107.0857 120873.9 144
  109.0649 23052.8 27
  109.1013 284353 339
  111.0805 275594.7 329
  117.0702 8908.4 10
  119.0857 152261.3 181
  121.065 20021.7 23
  121.1013 124041.2 148
  123.0806 133364.7 159
  123.117 103176 123
  125.0963 28533.4 34
  131.0856 77030.2 92
  133.1014 53980.6 64
  135.0806 108524.9 129
  135.117 91378.7 109
  137.0963 47667 56
  137.1327 6209.9 7
  139.1118 7072.3 8
  145.1013 349341.6 417
  147.117 164071.7 195
  149.0962 112029.2 133
  149.1327 30979.9 37
  151.1122 6461.6 7
  159.1171 340044 406
  161.1327 254614.8 304
  162.1038 5312.9 6
  163.1119 836400.2 999
  173.1327 288771.4 344
  175.1483 81778.3 97
  176.1199 14207.1 16
  177.1276 83292.9 99
  177.164 40886.4 48
  191.1433 30889.9 36
  191.1796 46743.3 55
  201.164 697229.8 832
  204.1508 10258.4 12
//