ACCESSION: MSBNK-NaToxAq-NA001372
RECORD_TITLE: alpha-Cyperone; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 % (nominal)
AC$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$SPLASH: splash10-0ika-0910000000-82aff6cd2656f3a81ac2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.26
  69.0336 C4H5O+ 1 69.0335 1.87
  69.0699 C5H9+ 1 69.0699 0.75
  77.0388 C6H5+ 1 77.0386 2.54
  79.0543 C6H7+ 1 79.0542 0.39
  81.0699 C6H9+ 1 81.0699 0.68
  91.0543 C7H7+ 1 91.0542 1.2
  93.0699 C7H9+ 1 93.0699 0.73
  95.0856 C7H11+ 1 95.0855 0.77
  97.0649 C6H9O+ 1 97.0648 0.71
  99.0807 C6H11O+ 1 99.0804 2.78
  105.0699 C8H9+ 1 105.0699 0.62
  107.0856 C8H11+ 1 107.0855 0.76
  109.0649 C7H9O+ 1 109.0648 1.06
  109.1012 C8H13+ 1 109.1012 0.56
  111.0805 C7H11O+ 1 111.0804 0.31
  117.07 C9H9+ 1 117.0699 0.78
  119.0856 C9H11+ 1 119.0855 0.84
  121.0649 C8H9O+ 1 121.0648 0.66
  121.1013 C9H13+ 1 121.1012 0.66
  123.0805 C8H11O+ 1 123.0804 0.79
  123.1169 C9H15+ 1 123.1168 0.72
  125.0962 C8H13O+ 1 125.0961 0.64
  131.0856 C10H11+ 1 131.0855 0.61
  133.1013 C10H13+ 1 133.1012 0.6
  135.0805 C9H11O+ 1 135.0804 0.79
  135.1169 C10H15+ 1 135.1168 0.61
  137.0962 C9H13O+ 1 137.0961 0.9
  137.1328 C10H17+ 1 137.1325 2.17
  139.1119 C9H15O+ 1 139.1117 1.43
  143.0849 C11H11+ 1 143.0855 -4.54
  145.1013 C11H13+ 1 145.1012 0.94
  147.117 C11H15+ 1 147.1168 0.9
  149.0962 C10H13O+ 1 149.0961 0.88
  149.1326 C11H17+ 1 149.1325 1.02
  151.112 C10H15O+ 1 151.1117 1.88
  159.1171 C12H15+ 1 159.1168 1.46
  161.1327 C12H17+ 1 161.1325 1.58
  162.1039 C11H14O+ 1 162.1039 0.12
  163.1119 C11H15O+ 1 163.1117 0.96
  173.1327 C13H17+ 1 173.1325 1.32
  175.1483 C13H19+ 1 175.1481 0.88
  176.1198 C12H16O+ 1 176.1196 1.53
  177.1276 C12H17O+ 1 177.1274 1
  177.164 C13H21+ 1 177.1638 1.21
  191.1432 C13H19O+ 1 191.143 0.97
  191.1796 C14H23+ 1 191.1794 1.16
  201.1639 C15H21+ 1 201.1638 0.56
  204.1508 C14H20O+ 1 204.1509 -0.26
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  67.0542 30418.4 22
  69.0336 3007.2 2
  69.0699 5552.2 4
  77.0388 3869.6 2
  79.0543 24465.5 18
  81.0699 71507.6 52
  91.0543 24433 18
  93.0699 80304.9 59
  95.0856 237318.5 175
  97.0649 317306.3 234
  99.0807 3732.2 2
  105.0699 163334.6 120
  107.0856 196472.9 144
  109.0649 34878.7 25
  109.1012 446364.8 329
  111.0805 453130.2 334
  117.07 14479.4 10
  119.0856 249887.6 184
  121.0649 36109.1 26
  121.1013 197338.5 145
  123.0805 226944.6 167
  123.1169 168504.6 124
  125.0962 50119.8 36
  131.0856 119661.2 88
  133.1013 90314.4 66
  135.0805 188854.9 139
  135.1169 147258.2 108
  137.0962 77169.5 56
  137.1328 9525.1 7
  139.1119 12517.8 9
  143.0849 2791.6 2
  145.1013 589881.8 435
  147.117 280484.5 206
  149.0962 178646.6 131
  149.1326 56461.9 41
  151.112 14682.9 10
  159.1171 570542.2 421
  161.1327 418473.2 308
  162.1039 10737.4 7
  163.1119 1353717.5 999
  173.1327 456031.3 336
  175.1483 127361.2 93
  176.1198 24473.6 18
  177.1276 124394.2 91
  177.164 71913.2 53
  191.1432 47314.8 34
  191.1796 84202.1 62
  201.1639 1188856.2 877
  204.1508 17906.7 13
//