ACCESSION: MSBNK-NaToxAq-NA001242
RECORD_TITLE: alpha-Cyperone; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 13.141 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 219.1741
MS$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$SPLASH: splash10-0ika-0910000000-85aba08abcfa10411222
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.07
  69.0701 C5H9+ 1 69.0699 2.63
  77.0387 C6H5+ 1 77.0386 1.31
  79.0543 C6H7+ 1 79.0542 1.08
  81.07 C6H9+ 1 81.0699 1.03
  91.0544 C7H7+ 1 91.0542 1.61
  93.07 C7H9+ 1 93.0699 0.86
  95.0856 C7H11+ 1 95.0855 1.07
  97.0649 C6H9O+ 1 97.0648 0.95
  99.0806 C6H11O+ 1 99.0804 1.36
  105.07 C8H9+ 1 105.0699 0.83
  107.0856 C8H11+ 1 107.0855 0.9
  109.0649 C7H9O+ 1 109.0648 0.89
  109.1013 C8H13+ 1 109.1012 0.81
  111.0805 C7H11O+ 1 111.0804 0.47
  113.0959 C7H13O+ 1 113.0961 -1.43
  117.07 C9H9+ 1 117.0699 0.87
  119.0856 C9H11+ 1 119.0855 0.97
  121.0649 C8H9O+ 1 121.0648 0.71
  121.1012 C9H13+ 1 121.1012 0.58
  123.0806 C8H11O+ 1 123.0804 0.89
  123.1169 C9H15+ 1 123.1168 0.76
  125.0962 C8H13O+ 1 125.0961 0.88
  131.0856 C10H11+ 1 131.0855 0.71
  133.1013 C10H13+ 1 133.1012 0.96
  135.0806 C9H11O+ 1 135.0804 1.06
  135.1169 C10H15+ 1 135.1168 0.65
  137.0962 C9H13O+ 1 137.0961 0.95
  137.1327 C10H17+ 1 137.1325 1.33
  139.1118 C9H15O+ 1 139.1117 0.28
  145.1013 C11H13+ 1 145.1012 1.05
  147.117 C11H15+ 1 147.1168 0.97
  149.0962 C10H13O+ 1 149.0961 1.04
  149.1326 C11H17+ 1 149.1325 1.09
  151.1122 C10H15O+ 1 151.1117 2.94
  159.117 C12H15+ 1 159.1168 1.38
  161.1327 C12H17+ 1 161.1325 1.61
  162.1044 C11H14O+ 1 162.1039 2.81
  163.1119 C11H15O+ 1 163.1117 1.04
  173.1327 C13H17+ 1 173.1325 1.47
  175.1483 C13H19+ 1 175.1481 1.04
  176.1198 C12H16O+ 1 176.1196 1.1
  177.1276 C12H17O+ 1 177.1274 1.27
  177.1639 C13H21+ 1 177.1638 0.88
  190.1346 C13H18O+ 1 190.1352 -3.24
  191.1433 C13H19O+ 1 191.143 1.32
  191.1797 C14H23+ 1 191.1794 1.28
  199.1479 C15H19+ 1 199.1481 -1.31
  201.164 C15H21+ 1 201.1638 0.98
  204.1513 C14H20O+ 1 204.1509 2.11
  219.1743 C15H23O+ 1 219.1743 -0.1
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  67.0542 19595.4 19
  69.0701 4001.3 3
  77.0387 3580 3
  79.0543 19114.2 18
  81.07 53786.7 52
  91.0544 18488.3 18
  93.07 54206.8 52
  95.0856 178943.3 174
  97.0649 223856.7 218
  99.0806 4149.8 4
  105.07 122999.7 120
  107.0856 144120.9 140
  109.0649 24795 24
  109.1013 341534.1 333
  111.0805 329534.2 322
  113.0959 2210.7 2
  117.07 10458.5 10
  119.0856 182862.6 178
  121.0649 24720 24
  121.1012 151413.2 147
  123.0806 155994.2 152
  123.1169 128667.3 125
  125.0962 37307.2 36
  131.0856 98752.2 96
  133.1013 67186.3 65
  135.0806 130864.4 127
  135.1169 113796.8 111
  137.0962 57246.3 55
  137.1327 7570 7
  139.1118 8247.4 8
  145.1013 437302.2 427
  147.117 214093.2 209
  149.0962 148512.4 145
  149.1326 37127.7 36
  151.1122 9977.6 9
  159.117 428922 419
  161.1327 329670.3 322
  162.1044 8210.3 8
  163.1119 1022247.8 999
  173.1327 358562.3 350
  175.1483 99475.6 97
  176.1198 17623.3 17
  177.1276 96157.3 93
  177.1639 56176.8 54
  190.1346 2861.5 2
  191.1433 36676.2 35
  191.1797 65853.2 64
  199.1479 2341.8 2
  201.164 906995.4 886
  204.1513 11959.8 11
  219.1743 4959.9 4
//