ACCESSION: MSBNK-UFZ-WANA2456155BE0PH
RECORD_TITLE: Velvione; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 14.344 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 665764.06
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$SPLASH: splash10-05o1-9100000000-b666e81aba119f1faff1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2.22
  57.0698 C4H9+ 1 57.0699 -1.64
  67.0542 C5H7+ 1 67.0542 0.26
  69.0699 C5H9+ 1 69.0699 0.36
  79.0544 C6H7+ 1 79.0542 1.61
  81.07 C6H9+ 1 81.0699 1.8
  83.0857 C6H11+ 1 83.0855 2.16
  93.07 C7H9+ 1 93.0699 1.33
  95.0858 C7H11+ 1 95.0855 2.55
  97.0652 C6H9O+ 1 97.0648 4.05
  97.1014 C7H13+ 1 97.1012 2.31
  107.0858 C8H11+ 1 107.0855 2.21
  109.1014 C8H13+ 1 109.1012 2.16
  121.1014 C9H13+ 1 121.1012 1.81
  123.1171 C9H15+ 1 123.1168 2.33
  135.1173 C10H15+ 1 135.1168 3.19
  169.0065 C14H+ 1 169.0073 -4.67
  181.1011 C14H13+ 1 181.1012 -0.49
  193.1018 C15H13+ 1 193.1012 3.3
  195.1171 C15H15+ 1 195.1168 1.49
  207.1175 C16H15+ 1 207.1168 3.45
  208.1247 C16H16+ 1 208.1247 0.44
  209.1332 C16H17+ 1 209.1325 3.52
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  55.0541 20230.2 669
  57.0698 4169.3 137
  67.0542 16973.9 561
  69.0699 19062.4 630
  79.0544 3173.2 105
  81.07 29466.1 975
  83.0857 18653.6 617
  93.07 4360.9 144
  95.0858 30185.6 999
  97.0652 2240.9 74
  97.1014 8860.5 293
  107.0858 3476.8 115
  109.1014 9217.4 305
  121.1014 2920.9 96
  123.1171 2785.9 92
  135.1173 2528.5 83
  169.0065 1112.3 36
  181.1011 1128.7 37
  193.1018 2212.4 73
  195.1171 1696.4 56
  207.1175 2101.2 69
  208.1247 2074.1 68
  209.1332 1756.7 58
//