ACCESSION: MSBNK-UFZ-WANA245605070APH
RECORD_TITLE: Velvione; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2023.08.12
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 14.375 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 652964.5
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$SPLASH: splash10-000i-3290000000-6d85796d77c0906b84ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0541 C5H7+ 1 67.0542 -2.51
  81.07 C6H9+ 1 81.0699 1.55
  83.0856 C6H11+ 1 83.0855 0.58
  95.0858 C7H11+ 1 95.0855 2.78
  97.1014 C7H13+ 1 97.1012 1.8
  109.1016 C8H13+ 1 109.1012 3.42
  121.1011 C9H13+ 1 121.1012 -0.92
  123.1169 C9H15+ 1 123.1168 0.66
  135.1174 C10H15+ 1 135.1168 4.31
  137.1323 C10H17+ 1 137.1325 -1.11
  149.1327 C11H17+ 1 149.1325 1.37
  219.211 C16H27+ 1 219.2107 1.29
  237.2216 C16H29O+ 1 237.2213 1.44
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  67.0541 1639.2 33
  81.07 7784.3 160
  83.0856 2210.7 45
  95.0858 4745.1 97
  97.1014 1466.8 30
  109.1016 2939.1 60
  121.1011 1291.7 26
  123.1169 5632 116
  135.1174 1649.1 34
  137.1323 2666 55
  149.1327 1586.9 32
  219.211 3345.6 69
  237.2216 48410.2 999
//