ACCESSION: MSBNK-UFZ-WANA245613D9F1PH
RECORD_TITLE: Velvione; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-05o1-9200000000-c7fca49032977061686b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2.22
  57.0698 C4H9+ 1 57.0699 -1.51
  67.0542 C5H7+ 1 67.0542 -0.2
  69.0699 C5H9+ 1 69.0699 -0.08
  79.0544 C6H7+ 1 79.0542 1.81
  81.07 C6H9+ 1 81.0699 1.61
  83.0493 C5H7O+ 1 83.0491 2.44
  83.0857 C6H11+ 1 83.0855 1.88
  93.0701 C7H9+ 1 93.0699 2.64
  95.0857 C7H11+ 1 95.0855 2.31
  97.065 C6H9O+ 1 97.0648 2.01
  97.1014 C7H13+ 1 97.1012 2.08
  107.0857 C8H11+ 1 107.0855 1.71
  109.1014 C8H13+ 1 109.1012 1.81
  111.1171 C8H15+ 1 111.1168 2.05
  121.1014 C9H13+ 1 121.1012 1.81
  123.117 C9H15+ 1 123.1168 1.71
  135.1171 C10H15+ 1 135.1168 2.17
  137.1326 C10H17+ 1 137.1325 0.91
  149.1329 C11H17+ 1 149.1325 3.03
  163.1485 C12H19+ 1 163.1481 2.58
  193.1013 C15H13+ 1 193.1012 0.69
  195.1168 C15H15+ 1 195.1168 -0.15
  208.1249 C16H16+ 1 208.1247 1.32
  209.1329 C16H17+ 1 209.1325 1.99
  219.2105 C16H27+ 1 219.2107 -0.92
  237.2216 C16H29O+ 1 237.2213 1.25
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  55.0541 19165.8 396
  57.0698 4537.4 93
  67.0542 21660.2 448
  69.0699 22221.6 460
  79.0544 4075.5 84
  81.07 48234.5 999
  83.0493 3087.4 63
  83.0857 24093.4 499
  93.0701 5643.4 116
  95.0857 44904.4 930
  97.065 2349.2 48
  97.1014 17060 353
  107.0857 5355.7 110
  109.1014 19386.3 401
  111.1171 2539.1 52
  121.1014 7415.8 153
  123.117 13182.8 273
  135.1171 6768.9 140
  137.1326 4347.5 90
  149.1329 4698.1 97
  163.1485 2241.3 46
  193.1013 1394.8 28
  195.1168 3664 75
  208.1249 1905.1 39
  209.1329 1095.5 22
  219.2105 3653.2 75
  237.2216 8428.5 174
//