ACCESSION: MSBNK-UFZ-WANA046305070APH
RECORD_TITLE: ISO E Super; 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$NAME: ISO E Super
CH$NAME: 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone
CH$NAME: 1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₆O
CH$EXACT_MASS: 234.198365452
CH$SMILES: CC1CC2=C(CC1(C)C(C)=O)C(C)(C)CCC2
CH$IUPAC: InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3
CH$LINK: CAS 68155-67-9
CH$LINK: PUBCHEM CID:108242
CH$LINK: INCHIKEY FVUGZKDGWGKCFE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 97308
CH$LINK: COMPTOX DTXSID7031290

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 13.863 min

MS$FOCUSED_ION: BASE_PEAK 116.986
MS$FOCUSED_ION: PRECURSOR_M/Z 235.2056
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 277059.66
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$SPLASH: splash10-000i-0290000000-3c8025d0c37659a86d85
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.07 C6H9+ 1 81.0699 1.55
  95.0857 C7H11+ 1 95.0855 2.13
  109.1014 C8H13+ 1 109.1012 1.82
  119.0856 C9H11+ 1 119.0855 0.98
  121.1015 C9H13+ 1 121.1012 2.93
  123.117 C9H15+ 1 123.1168 1.59
  133.1015 C10H13+ 1 133.1012 2.77
  135.1173 C10H15+ 1 135.1168 3.63
  139.1117 C9H15O+ 1 139.1117 -0.62
  147.1169 C11H15+ 1 147.1168 0.79
  153.1274 C10H17O+ 1 153.1274 0.35
  161.1327 C12H17+ 1 161.1325 1.58
  175.1484 C13H19+ 1 175.1481 1.56
  177.164 C13H21+ 1 177.1638 1.38
  191.1796 C14H23+ 1 191.1794 0.74
  217.1953 C16H25+ 1 217.1951 1.01
  235.2058 C16H27O+ 1 235.2056 0.86
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  81.07 2760.7 15
  95.0857 8517 48
  109.1014 4893.2 27
  119.0856 5632.6 31
  121.1015 3156.1 17
  123.117 2642.2 14
  133.1015 2872.5 16
  135.1173 2044.7 11
  139.1117 1884.1 10
  147.1169 4049.7 22
  153.1274 1967.5 11
  161.1327 3949 22
  175.1484 9752.9 55
  177.164 9118.6 51
  191.1796 9806.1 55
  217.1953 52153.7 295
  235.2058 176438.9 999
//