ACCESSION: MSBNK-UFZ-WANA245625AF82PH
RECORD_TITLE: Velvione; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0api-9000000000-7fd10f8562674fb9a21b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2.64
  57.0697 C4H9+ 1 57.0699 -2.4
  67.0542 C5H7+ 1 67.0542 -0.31
  69.0699 C5H9+ 1 69.0699 -0.3
  79.0543 C6H7+ 1 79.0542 0.9
  81.07 C6H9+ 1 81.0699 1.38
  83.0491 C5H7O+ 1 83.0491 -0.18
  83.0857 C6H11+ 1 83.0855 1.64
  91.0543 C7H7+ 1 91.0542 0.44
  93.0701 C7H9+ 1 93.0699 2.79
  95.0857 C7H11+ 1 95.0855 1.91
  107.0856 C8H11+ 1 107.0855 0.91
  109.1014 C8H13+ 1 109.1012 2.5
  179.0854 C14H11+ 1 179.0855 -0.56
  180.0939 C14H12+ 1 180.0934 3
  193.1014 C15H13+ 1 193.1012 1.2
  207.1168 C16H15+ 1 207.1168 -0.34
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  55.0541 34862.4 999
  57.0697 3999.3 114
  67.0542 19243.7 551
  69.0699 17818.6 510
  79.0543 5478.4 156
  81.07 23883.6 684
  83.0491 1908 54
  83.0857 7206 206
  91.0543 1469.3 42
  93.0701 4872.1 139
  95.0857 14807.2 424
  107.0856 1538.8 44
  109.1014 1809.5 51
  179.0854 2780.1 79
  180.0939 1039.1 29
  193.1014 4946.3 141
  207.1168 4284.7 122
//