ACCESSION: MSBNK-NaToxAq-NA000990
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 HCD
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 13.069 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$SPLASH: splash10-014i-0190000000-fa9386ffdc47b853464e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  97.0647 C6H9O+ 1 97.0648 -0.68
  109.1011 C8H13+ 1 109.1012 -0.58
  111.0805 C7H11O+ 1 111.0804 0.11
  123.1169 C9H15+ 1 123.1168 0.88
  137.0962 C9H13O+ 1 137.0961 0.43
  145.1008 C11H13+ 1 145.1012 -2.94
  159.1166 C12H15+ 1 159.1168 -1.61
  161.1329 C12H17+ 1 161.1325 2.42
  163.1119 C11H15O+ 1 163.1117 0.72
  201.1633 C15H21+ 1 201.1638 -2.33
  219.1741 C15H23O+ 1 219.1743 -0.98
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  97.0647 29077.9 13
  109.1011 63100.3 28
  111.0805 47530.8 21
  123.1169 28575.3 12
  137.0962 27013.2 12
  145.1008 34303 15
  159.1166 31618.9 14
  161.1329 32860.4 14
  163.1119 49710 22
  201.1633 72478.6 32
  219.1741 2216718 999
//