ACCESSION: MSBNK-NaToxAq-NA001241
RECORD_TITLE: alpha-Cyperone; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal)
AC$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$SPLASH: splash10-03di-2900000000-3e30d2cc44334c0eebe4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -3.05
  67.0541 C5H7+ 1 67.0542 -1.66
  69.0698 C5H9+ 1 69.0699 -1.56
  77.0386 C6H5+ 1 77.0386 0.03
  79.0542 C6H7+ 1 79.0542 -0.27
  81.0698 C6H9+ 1 81.0699 -0.39
  83.0489 C5H7O+ 1 83.0491 -2.7
  83.0854 C6H11+ 1 83.0855 -1.05
  91.0541 C7H7+ 1 91.0542 -1.57
  93.0699 C7H9+ 1 93.0699 -0.2
  95.0855 C7H11+ 1 95.0855 -0.46
  97.0647 C6H9O+ 1 97.0648 -0.46
  105.0698 C8H9+ 1 105.0699 -0.77
  107.0855 C8H11+ 1 107.0855 -0.67
  109.0648 C7H9O+ 1 109.0648 -0.37
  109.1011 C8H13+ 1 109.1012 -0.52
  111.0804 C7H11O+ 1 111.0804 -0.77
  117.0696 C9H9+ 1 117.0699 -2.58
  119.0854 C9H11+ 1 119.0855 -0.69
  121.0646 C8H9O+ 1 121.0648 -1.74
  121.1011 C9H13+ 1 121.1012 -0.49
  123.0803 C8H11O+ 1 123.0804 -0.84
  123.1168 C9H15+ 1 123.1168 -0.6
  125.096 C8H13O+ 1 125.0961 -0.4
  131.0855 C10H11+ 1 131.0855 -0.57
  133.1011 C10H13+ 1 133.1012 -0.64
  135.0803 C9H11O+ 1 135.0804 -0.75
  135.1168 C10H15+ 1 135.1168 -0.48
  137.096 C9H13O+ 1 137.0961 -0.61
  138.1038 C9H14O+ 1 138.1039 -0.82
  145.1011 C11H13+ 1 145.1012 -0.42
  147.1168 C11H15+ 1 147.1168 -0.27
  149.096 C10H13O+ 1 149.0961 -0.6
  149.1325 C11H17+ 1 149.1325 0.06
  150.1041 C10H14O+ 1 150.1039 1.44
  151.1117 C10H15O+ 1 151.1117 -0.29
  158.1098 C12H14+ 1 158.109 4.84
  159.1168 C12H15+ 1 159.1168 -0.25
  161.0962 C11H13O+ 1 161.0961 0.53
  161.1324 C12H17+ 1 161.1325 -0.19
  162.1034 C11H14O+ 1 162.1039 -3.31
  163.1117 C11H15O+ 1 163.1117 -0.09
  164.1198 C11H16O+ 1 164.1196 1.41
  173.1325 C13H17+ 1 173.1325 -0.03
  175.148 C13H19+ 1 175.1481 -0.52
  176.1194 C12H16O+ 1 176.1196 -0.98
  177.1274 C12H17O+ 1 177.1274 0.07
  177.1636 C13H21+ 1 177.1638 -1.19
  189.1271 C13H17O+ 1 189.1274 -1.4
  191.1435 C13H19O+ 1 191.143 2.36
  191.1792 C14H23+ 1 191.1794 -1.04
  201.1638 C15H21+ 1 201.1638 0.15
  204.1509 C14H20O+ 1 204.1509 0.25
  219.1742 C15H23O+ 1 219.1743 -0.65
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  55.0541 16223 33
  67.0541 50911.4 106
  69.0698 16823.9 35
  77.0386 2855.2 5
  79.0542 27241.3 56
  81.0698 112840.5 236
  83.0489 2319.9 4
  83.0854 11005.5 23
  91.0541 18107.8 37
  93.0699 68858.5 144
  95.0855 112089.3 234
  97.0647 195130.2 408
  105.0698 52052.7 108
  107.0855 75473.9 157
  109.0648 14609.4 30
  109.1011 206428.1 431
  111.0804 477556.8 999
  117.0696 7060.7 14
  119.0854 82897.1 173
  121.0646 12945.7 27
  121.1011 71755.1 150
  123.0803 188071.4 393
  123.1168 35776.4 74
  125.096 11123.6 23
  131.0855 23476.3 49
  133.1011 24962 52
  135.0803 56444.1 118
  135.1168 56963.7 119
  137.096 130423.3 272
  138.1038 24046.4 50
  145.1011 72804.7 152
  147.1168 66492.2 139
  149.096 29592.7 61
  149.1325 7394.9 15
  150.1041 10978.4 22
  151.1117 4732.8 9
  158.1098 2537.4 5
  159.1168 43789.8 91
  161.0962 10123.7 21
  161.1324 23665.9 49
  162.1034 6138.1 12
  163.1117 161737.8 338
  164.1198 3309 6
  173.1325 19277.1 40
  175.148 8230 17
  176.1194 20278.5 42
  177.1274 16492 34
  177.1636 4779.3 9
  189.1271 3746.1 7
  191.1435 2757 5
  191.1792 3617.2 7
  201.1638 30990.8 64
  204.1509 9900.7 20
  219.1742 136064.2 284
//