ACCESSION: MSBNK-UFZ-WANA2456213166PH
RECORD_TITLE: Velvione; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-067j-9100000000-61e4a752ed391c368bff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2.64
  57.0698 C4H9+ 1 57.0699 -2.2
  67.0542 C5H7+ 1 67.0542 -0.2
  69.0699 C5H9+ 1 69.0699 -0.08
  79.0544 C6H7+ 1 79.0542 2.06
  81.07 C6H9+ 1 81.0699 1
  83.0493 C5H7O+ 1 83.0491 2.39
  83.0856 C6H11+ 1 83.0855 0.82
  93.07 C7H9+ 1 93.0699 1.64
  95.0857 C7H11+ 1 95.0855 1.59
  97.1013 C7H13+ 1 97.1012 1.3
  107.0856 C8H11+ 1 107.0855 0.7
  109.1014 C8H13+ 1 109.1012 1.94
  121.1015 C9H13+ 1 121.1012 2.76
  123.1171 C9H15+ 1 123.1168 1.85
  180.0926 C14H12+ 1 180.0934 -4.12
  193.1016 C15H13+ 1 193.1012 2.06
  207.1172 C16H15+ 1 207.1168 1.72
  208.1242 C16H16+ 1 208.1247 -2.02
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  55.0541 21045 911
  57.0698 5447.8 236
  67.0542 16785.5 727
  69.0699 18064.6 782
  79.0544 3778 163
  81.07 23053.2 999
  83.0493 2086.1 90
  83.0856 11633.2 504
  93.07 5387 233
  95.0857 22410.1 971
  97.1013 4196 181
  107.0856 2878.6 124
  109.1014 5963 258
  121.1015 1558.1 67
  123.1171 1309.3 56
  180.0926 1365.9 59
  193.1016 4248.8 184
  207.1172 3291.6 142
  208.1242 1617 70
//