MassBank Record: NA000864

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alpha-Cyperone; LC-ESI-ITFT; MS2; CE: 25%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: NA000864
RECORD_TITLE: alpha-Cyperone; LC-ESI-ITFT; MS2; CE: 25%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal)
AC$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 13.110 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$SPLASH: splash10-02t9-0960000000-51e9c8933f0b191e94e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.55
  79.0543 C6H7+ 1 79.0542 0.73
  81.0699 C6H9+ 1 81.0699 0.7
  91.0544 C7H7+ 1 91.0542 1.38
  93.0699 C7H9+ 1 93.0699 0.72
  95.0856 C7H11+ 1 95.0855 0.74
  97.0649 C6H9O+ 1 97.0648 0.68
  105.0699 C8H9+ 1 105.0699 0.51
  107.0856 C8H11+ 1 107.0855 0.7
  109.0648 C7H9O+ 1 109.0648 0.34
  109.1012 C8H13+ 1 109.1012 0.47
  111.0805 C7H11O+ 1 111.0804 0.19
  119.0856 C9H11+ 1 119.0855 0.66
  121.0649 C8H9O+ 1 121.0648 0.89
  121.1012 C9H13+ 1 121.1012 0.32
  123.0805 C8H11O+ 1 123.0804 0.54
  123.1169 C9H15+ 1 123.1168 0.6
  125.0962 C8H13O+ 1 125.0961 0.62
  131.0856 C10H11+ 1 131.0855 0.46
  133.1013 C10H13+ 1 133.1012 0.69
  135.0805 C9H11O+ 1 135.0804 0.76
  135.1169 C10H15+ 1 135.1168 0.47
  137.0962 C9H13O+ 1 137.0961 1.07
  137.1327 C10H17+ 1 137.1325 1.78
  139.1117 C9H15O+ 1 139.1117 -0.28
  145.1013 C11H13+ 1 145.1012 0.64
  147.1169 C11H15+ 1 147.1168 0.49
  149.0962 C10H13O+ 1 149.0961 0.5
  149.1326 C11H17+ 1 149.1325 0.96
  151.1119 C10H15O+ 1 151.1117 1.16
  159.1169 C12H15+ 1 159.1168 0.69
  161.1326 C12H17+ 1 161.1325 0.81
  163.1118 C11H15O+ 1 163.1117 0.13
  173.1326 C13H17+ 1 173.1325 0.49
  175.1482 C13H19+ 1 175.1481 0.48
  176.1196 C12H16O+ 1 176.1196 0
  177.1274 C12H17O+ 1 177.1274 0.08
  177.1638 C13H21+ 1 177.1638 0.03
  191.1432 C13H19O+ 1 191.143 0.91
  191.1795 C14H23+ 1 191.1794 0.63
  201.1639 C15H21+ 1 201.1638 0.41
  204.151 C14H20O+ 1 204.1509 0.49
  219.1744 C15H23O+ 1 219.1743 0.38
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  67.0542 29402.1 7
  79.0543 24770.7 5
  81.0699 68482.7 16
  91.0544 22346.2 5
  93.0699 74123.3 17
  95.0856 250952.3 60
  97.0649 318449.1 76
  105.0699 170000.7 40
  107.0856 207467.9 49
  109.0648 35510.4 8
  109.1012 490444.8 117
  111.0805 478330.7 114
  119.0856 252849.2 60
  121.0649 28302.3 6
  121.1012 201568.2 48
  123.0805 227226.2 54
  123.1169 189609.3 45
  125.0962 46371.8 11
  131.0856 131751.7 31
  133.1013 82709.6 19
  135.0805 188835.4 45
  135.1169 143541.6 34
  137.0962 64678.9 15
  137.1327 11831.6 2
  139.1117 14325.4 3
  145.1013 603594.5 144
  147.1169 252115.4 60
  149.0962 185610.1 44
  149.1326 58787.4 14
  151.1119 14176.4 3
  159.1169 607274.3 145
  161.1326 457350.2 109
  163.1118 1370664 329
  173.1326 478665.2 114
  175.1482 122066.8 29
  176.1196 17129.3 4
  177.1274 130669.9 31
  177.1638 65418.5 15
  191.1432 55074.2 13
  191.1795 95981.9 23
  201.1639 1418353.9 340
  204.151 13599.4 3
  219.1744 4160693.8 999
//