ACCESSION: MSBNK-NaToxAq-NA001240
RECORD_TITLE: alpha-Cyperone; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-0ik9-0920000000-2f0bee565a8a852f8335
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 1.8
  67.0542 C5H7+ 1 67.0542 -0.52
  69.07 C5H9+ 1 69.0699 1.31
  77.0386 C6H5+ 1 77.0386 0.22
  79.0543 C6H7+ 1 79.0542 0.88
  81.0699 C6H9+ 1 81.0699 0.65
  91.0543 C7H7+ 1 91.0542 0.78
  93.0699 C7H9+ 1 93.0699 0.45
  95.0856 C7H11+ 1 95.0855 0.74
  97.0648 C6H9O+ 1 97.0648 0.48
  99.0803 C6H11O+ 1 99.0804 -1.57
  105.0699 C8H9+ 1 105.0699 0.4
  107.0856 C8H11+ 1 107.0855 0.47
  109.0649 C7H9O+ 1 109.0648 0.54
  109.1012 C8H13+ 1 109.1012 0.39
  111.0805 C7H11O+ 1 111.0804 0.12
  113.0967 C7H13O+ 1 113.0961 4.98
  117.07 C9H9+ 1 117.0699 0.74
  119.0856 C9H11+ 1 119.0855 0.46
  121.0649 C8H9O+ 1 121.0648 0.53
  121.1012 C9H13+ 1 121.1012 0.33
  123.0805 C8H11O+ 1 123.0804 0.21
  123.1169 C9H15+ 1 123.1168 0.26
  125.0961 C8H13O+ 1 125.0961 0.21
  131.0856 C10H11+ 1 131.0855 0.48
  133.1012 C10H13+ 1 133.1012 0.39
  135.0805 C9H11O+ 1 135.0804 0.72
  135.1169 C10H15+ 1 135.1168 0.31
  137.0961 C9H13O+ 1 137.0961 0.39
  137.1326 C10H17+ 1 137.1325 1.11
  139.1118 C9H15O+ 1 139.1117 0.49
  145.1013 C11H13+ 1 145.1012 0.53
  147.1169 C11H15+ 1 147.1168 0.56
  149.0962 C10H13O+ 1 149.0961 0.53
  149.1325 C11H17+ 1 149.1325 0.47
  151.1118 C10H15O+ 1 151.1117 0.51
  159.117 C12H15+ 1 159.1168 1
  161.1327 C12H17+ 1 161.1325 1.23
  162.1042 C11H14O+ 1 162.1039 1.87
  163.1118 C11H15O+ 1 163.1117 0.66
  173.1327 C13H17+ 1 173.1325 1.03
  175.1482 C13H19+ 1 175.1481 0.52
  176.1198 C12H16O+ 1 176.1196 1.19
  177.1275 C12H17O+ 1 177.1274 0.67
  177.1639 C13H21+ 1 177.1638 0.62
  190.1346 C13H18O+ 1 190.1352 -3.24
  191.1432 C13H19O+ 1 191.143 0.85
  191.1795 C14H23+ 1 191.1794 0.64
  199.1486 C15H19+ 1 199.1481 2.14
  201.1639 C15H21+ 1 201.1638 0.6
  204.1508 C14H20O+ 1 204.1509 -0.5
  219.1744 C15H23O+ 1 219.1743 0.32
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  55.0543 2483.4 1
  67.0542 24573.7 19
  69.07 5410.9 4
  77.0386 3982.3 3
  79.0543 25631.9 19
  81.0699 67419 52
  91.0543 18893.6 14
  93.0699 75124.7 58
  95.0856 225057.1 174
  97.0648 300196.2 232
  99.0803 5263 4
  105.0699 149197.4 115
  107.0856 182182.8 141
  109.0649 33176.2 25
  109.1012 430732.8 334
  111.0805 435141.2 337
  113.0967 2522.3 1
  117.07 10435.1 8
  119.0856 225028.4 174
  121.0649 29963.9 23
  121.1012 188643.1 146
  123.0805 212814.8 165
  123.1169 162903.6 126
  125.0961 50755.7 39
  131.0856 119907.7 93
  133.1012 85207 66
  135.0805 185348 143
  135.1169 129665.2 100
  137.0961 67508.5 52
  137.1326 11038.2 8
  139.1118 10370.9 8
  145.1013 566741.8 439
  147.1169 265125.8 205
  149.0962 174777.7 135
  149.1325 52858.8 40
  151.1118 12031.1 9
  159.117 558249.6 432
  161.1327 418115.2 324
  162.1042 8791.5 6
  163.1118 1287987.8 999
  173.1327 443433.5 343
  175.1482 127780.5 99
  176.1198 25227.5 19
  177.1275 129524.2 100
  177.1639 66422.3 51
  190.1346 4569.4 3
  191.1432 47236.5 36
  191.1795 80918.8 62
  199.1486 4537.3 3
  201.1639 1206622.8 935
  204.1508 11878.3 9
  219.1744 632465.2 490
//