ACCESSION: MSBNK-UFZ-WANA046325AF82PH
RECORD_TITLE: ISO E Super; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0aor-9600000000-c26f5d92d94a06875848
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -3.48
  57.0697 C4H9+ 1 57.0699 -3.73
  59.0489 C3H7O+ 1 59.0491 -3.27
  67.0541 C5H7+ 1 67.0542 -2.47
  69.0698 C5H9+ 1 69.0699 -1.41
  81.0699 C6H9+ 1 81.0699 0.34
  83.0854 C6H11+ 1 83.0855 -1.57
  85.0649 C5H9O+ 1 85.0648 1.09
  91.0543 C7H7+ 1 91.0542 0.94
  93.0699 C7H9+ 1 93.0699 0.33
  95.0856 C7H11+ 1 95.0855 0.54
  99.0807 C6H11O+ 1 99.0804 2.73
  105.0699 C8H9+ 1 105.0699 0.57
  107.0855 C8H11+ 1 107.0855 -0.16
  109.1011 C8H13+ 1 109.1012 -0.44
  119.0856 C9H11+ 1 119.0855 0.44
  121.1012 C9H13+ 1 121.1012 0.37
  123.1168 C9H15+ 1 123.1168 -0.32
  133.1012 C10H13+ 1 133.1012 0.04
  135.117 C10H15+ 1 135.1168 1.29
  147.1169 C11H15+ 1 147.1168 0.71
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  55.054 8323 376
  57.0697 4790.7 216
  59.0489 14952 676
  67.0541 7990.4 361
  69.0698 12235.7 553
  81.0699 12761.3 577
  83.0854 1388.1 62
  85.0649 3551.6 160
  91.0543 4037.1 182
  93.0699 8524.7 385
  95.0856 22081.1 999
  99.0807 1290.3 58
  105.0699 8573.1 387
  107.0855 13005.5 588
  109.1011 10877.6 492
  119.0856 11538.5 522
  121.1012 8156.5 369
  123.1168 3143.6 142
  133.1012 9346.5 422
  135.117 2825.5 127
  147.1169 3639.3 164
//