ACCESSION: MSBNK-UFZ-WANA2456237762PH
RECORD_TITLE: Velvione; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Velvione
CH$NAME: cyclohexadec-5-en-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₈O
CH$EXACT_MASS: 236.214015516
CH$SMILES: O=C1CCCCCCCCCCC=CCCC1
CH$IUPAC: InChI=1S/C16H28O/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h6,8H,1-5,7,9-15H2
CH$LINK: CAS 35951-24-7
CH$LINK: PUBCHEM CID:162268
CH$LINK: INCHIKEY ABRIMXGLNHCLIP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 26547690
CH$LINK: COMPTOX DTXSID8047139

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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.330 min

MS$FOCUSED_ION: BASE_PEAK 116.9859
MS$FOCUSED_ION: PRECURSOR_M/Z 237.2213
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 617820.94
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 3.11.2

PK$SPLASH: splash10-067j-9000000000-a0fde8b466a36908ccb5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2.51
  57.0697 C4H9+ 1 57.0699 -2.93
  67.0542 C5H7+ 1 67.0542 -0.42
  69.0699 C5H9+ 1 69.0699 0.14
  79.0543 C6H7+ 1 79.0542 1.38
  81.07 C6H9+ 1 81.0699 1.66
  83.0493 C5H7O+ 1 83.0491 2.11
  83.0857 C6H11+ 1 83.0855 1.92
  91.0544 C7H7+ 1 91.0542 1.44
  93.07 C7H9+ 1 93.0699 1.39
  95.0857 C7H11+ 1 95.0855 1.99
  97.1014 C7H13+ 1 97.1012 2.71
  107.0858 C8H11+ 1 107.0855 2.2
  109.1014 C8H13+ 1 109.1012 2.22
  179.0858 C14H11+ 1 179.0855 1.31
  180.0933 C14H12+ 1 180.0934 -0.05
  193.1015 C15H13+ 1 193.1012 1.43
  207.1172 C16H15+ 1 207.1168 1.72
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.0541 40757.6 999
  57.0697 5690.1 139
  67.0542 26686.4 654
  69.0699 26330.6 645
  79.0543 5889.5 144
  81.07 34056.3 834
  83.0493 2059.4 50
  83.0857 13697.5 335
  91.0544 1336.8 32
  93.07 6700.2 164
  95.0857 27814.9 681
  97.1014 3923.9 96
  107.0858 3235.1 79
  109.1014 5924.7 145
  179.0858 1764.2 43
  180.0933 1235.8 30
  193.1015 4975.1 121
  207.1172 4506.1 110
//