ACCESSION: MSBNK-UFZ-WANA0463213166PH
RECORD_TITLE: ISO E Super; 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$NAME: ISO E Super
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 13.849 min

MS$FOCUSED_ION: BASE_PEAK 116.9859
MS$FOCUSED_ION: PRECURSOR_M/Z 235.2056
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 382039.38
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$SPLASH: splash10-0aos-7900000000-bc6493167bfa93ee5e92
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0492 C3H7O+ 1 59.0491 0.16
  69.0699 C5H9+ 1 69.0699 -0.19
  81.07 C6H9+ 1 81.0699 1.47
  93.0701 C7H9+ 1 93.0699 2.13
  95.0855 C7H11+ 1 95.0855 0.22
  107.0855 C8H11+ 1 107.0855 -0.65
  109.1012 C8H13+ 1 109.1012 0.61
  119.0851 C9H11+ 1 119.0855 -3.47
  121.1013 C9H13+ 1 121.1012 1.25
  123.1166 C9H15+ 1 123.1168 -1.5
  133.1014 C10H13+ 1 133.1012 1.88
  135.117 C10H15+ 1 135.1168 0.96
  147.1166 C11H15+ 1 147.1168 -1.67
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  59.0492 1994.7 310
  69.0699 2222.2 346
  81.07 1521.6 236
  93.0701 1485.9 231
  95.0855 6414.2 999
  107.0855 2671.4 416
  109.1012 3418.2 532
  119.0851 1923.9 299
  121.1013 3874.8 603
  123.1166 1442.7 224
  133.1014 1289.7 200
  135.117 1235.5 192
  147.1166 1614.9 251
//