ACCESSION: MSBNK-NaToxAq-NA001117
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 HCD
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$SPLASH: splash10-03xs-2920000000-9985209796af101aff8a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2.31
  67.0542 C5H7+ 1 67.0542 -0.73
  69.0699 C5H9+ 1 69.0699 -0.33
  77.0386 C6H5+ 1 77.0386 0.32
  79.0542 C6H7+ 1 79.0542 0.01
  81.0699 C6H9+ 1 81.0699 0.17
  83.0493 C5H7O+ 1 83.0491 1.34
  83.0855 C6H11+ 1 83.0855 -0.51
  91.0543 C7H7+ 1 91.0542 0.34
  93.0699 C7H9+ 1 93.0699 0.18
  95.0855 C7H11+ 1 95.0855 0.23
  97.0648 C6H9O+ 1 97.0648 0.04
  105.0699 C8H9+ 1 105.0699 -0.24
  107.0855 C8H11+ 1 107.0855 -0.16
  109.0648 C7H9O+ 1 109.0648 0.48
  109.1012 C8H13+ 1 109.1012 -0.09
  111.0804 C7H11O+ 1 111.0804 -0.36
  117.07 C9H9+ 1 117.0699 1.05
  119.0855 C9H11+ 1 119.0855 0.05
  121.0648 C8H9O+ 1 121.0648 -0.33
  121.1011 C9H13+ 1 121.1012 -0.34
  123.0804 C8H11O+ 1 123.0804 -0.21
  123.1168 C9H15+ 1 123.1168 -0.4
  125.0961 C8H13O+ 1 125.0961 0.16
  131.0855 C10H11+ 1 131.0855 -0.1
  133.1012 C10H13+ 1 133.1012 -0.08
  135.0804 C9H11O+ 1 135.0804 0.01
  135.1168 C10H15+ 1 135.1168 0.17
  137.0961 C9H13O+ 1 137.0961 0.13
  138.104 C9H14O+ 1 138.1039 0.57
  145.1012 C11H13+ 1 145.1012 0.14
  147.1168 C11H15+ 1 147.1168 0.04
  149.0961 C10H13O+ 1 149.0961 -0.01
  149.1327 C11H17+ 1 149.1325 1.36
  150.1041 C10H14O+ 1 150.1039 1.1
  151.1122 C10H15O+ 1 151.1117 2.9
  159.1169 C12H15+ 1 159.1168 0.17
  161.0966 C11H13O+ 1 161.0961 3.1
  161.1325 C12H17+ 1 161.1325 0.2
  162.1039 C11H14O+ 1 162.1039 -0.2
  163.1118 C11H15O+ 1 163.1117 0.19
  173.1325 C13H17+ 1 173.1325 0.37
  175.1482 C13H19+ 1 175.1481 0.48
  176.1195 C12H16O+ 1 176.1196 -0.5
  177.1276 C12H17O+ 1 177.1274 0.9
  177.1638 C13H21+ 1 177.1638 0.25
  191.1429 C13H19O+ 1 191.143 -0.62
  191.1794 C14H23+ 1 191.1794 -0.35
  201.1638 C15H21+ 1 201.1638 0.23
  204.151 C14H20O+ 1 204.1509 0.48
  219.1743 C15H23O+ 1 219.1743 0.01
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  55.0541 19996.5 40
  67.0542 43434.5 88
  69.0699 13639.9 27
  77.0386 3346.2 6
  79.0542 24209.4 49
  81.0699 110422.1 225
  83.0493 3888.9 7
  83.0855 10330.4 21
  91.0543 15012.3 30
  93.0699 57036.8 116
  95.0855 128332.8 261
  97.0648 210186.2 428
  105.0699 47610 97
  107.0855 78129.7 159
  109.0648 14521 29
  109.1012 242271.1 493
  111.0804 383458.4 781
  117.07 7973.1 16
  119.0855 91354.8 186
  121.0648 10371.4 21
  121.1011 83045.9 169
  123.0804 164049.1 334
  123.1168 59708.6 121
  125.0961 18867 38
  131.0855 20932.8 42
  133.1012 24811.9 50
  135.0804 69984.3 142
  135.1168 66698.3 135
  137.0961 110855 225
  138.104 16153.2 32
  145.1012 76900.9 156
  147.1168 75861.6 154
  149.0961 37148.4 75
  149.1327 10844.3 22
  150.1041 5971.7 12
  151.1122 8487.8 17
  159.1169 63386.2 129
  161.0966 4899.3 9
  161.1325 47328.1 96
  162.1039 5816.6 11
  163.1118 219794 448
  173.1325 34154.3 69
  175.1482 15189.7 30
  176.1195 16227.1 33
  177.1276 27103.6 55
  177.1638 9887.6 20
  191.1429 5037.3 10
  191.1794 5823.8 11
  201.1638 79859.8 162
  204.151 10781.4 21
  219.1743 490092.5 999
//