ACCESSION: MSBNK-UFZ-WANA0463237762PH
RECORD_TITLE: ISO E Super; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-0a4j-9600000000-d3fb42e4ad51a65059e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -3.41
  57.0697 C4H9+ 1 57.0699 -2.26
  59.049 C3H7O+ 1 59.0491 -2.56
  67.0542 C5H7+ 1 67.0542 0.26
  69.0698 C5H9+ 1 69.0699 -1.08
  81.07 C6H9+ 1 81.0699 1.1
  83.0854 C6H11+ 1 83.0855 -1.85
  85.0649 C5H9O+ 1 85.0648 1.71
  91.0545 C7H7+ 1 91.0542 2.87
  93.07 C7H9+ 1 93.0699 1.48
  95.0856 C7H11+ 1 95.0855 1.03
  99.0804 C6H11O+ 1 99.0804 -0.12
  105.0699 C8H9+ 1 105.0699 0.21
  107.0856 C8H11+ 1 107.0855 0.7
  109.1012 C8H13+ 1 109.1012 0.05
  119.0855 C9H11+ 1 119.0855 -0.14
  121.1013 C9H13+ 1 121.1012 1
  123.1169 C9H15+ 1 123.1168 0.73
  133.1013 C10H13+ 1 133.1012 0.73
  135.117 C10H15+ 1 135.1168 1.07
  147.1169 C11H15+ 1 147.1168 0.61
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  55.054 3879 302
  57.0697 2589.1 202
  59.049 5592.7 436
  67.0542 2702.2 210
  69.0698 5875.8 458
  81.07 4938.1 385
  83.0854 1208.5 94
  85.0649 2452.8 191
  91.0545 1749.5 136
  93.07 4208.8 328
  95.0856 12796.6 999
  99.0804 1289.5 100
  105.0699 2885.6 225
  107.0856 5988.3 467
  109.1012 7009.8 547
  119.0855 4944.8 386
  121.1013 5814.4 453
  123.1169 2246.5 175
  133.1013 3405 265
  135.117 2224.1 173
  147.1169 2621.9 204
//