ACCESSION: MSBNK-UFZ-WANA046311C9CFPH
RECORD_TITLE: ISO E Super; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 13.900 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 1069945.38
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$SPLASH: splash10-00kr-2890000000-d1dfdd1e57f7bf4d8db5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -1.94
  59.049 C3H7O+ 1 59.0491 -2.34
  69.0698 C5H9+ 1 69.0699 -0.96
  81.07 C6H9+ 1 81.0699 1.8
  83.0857 C6H11+ 1 83.0855 2.52
  93.0696 C7H9+ 1 93.0699 -3.18
  95.0856 C7H11+ 1 95.0855 1.19
  97.1014 C7H13+ 1 97.1012 2.16
  105.0698 C8H9+ 1 105.0699 -0.43
  107.0856 C8H11+ 1 107.0855 1.14
  109.1014 C8H13+ 1 109.1012 1.6
  119.0857 C9H11+ 1 119.0855 1.85
  121.1014 C9H13+ 1 121.1012 1.81
  123.1169 C9H15+ 1 123.1168 0.72
  133.1013 C10H13+ 1 133.1012 1.17
  135.117 C10H15+ 1 135.1168 0.93
  137.1326 C10H17+ 1 137.1325 1.02
  139.1118 C9H15O+ 1 139.1117 0.06
  147.1171 C11H15+ 1 147.1168 1.73
  149.1329 C11H17+ 1 149.1325 2.52
  153.1276 C10H17O+ 1 153.1274 1.59
  161.1327 C12H17+ 1 161.1325 1.3
  163.1477 C12H19+ 1 163.1481 -2.38
  165.1277 C11H17O+ 1 165.1274 1.58
  175.1483 C13H19+ 1 175.1481 1.12
  177.164 C13H21+ 1 177.1638 1.12
  189.1636 C14H21+ 1 189.1638 -0.94
  191.1796 C14H23+ 1 191.1794 0.77
  193.1952 C14H25+ 1 193.1951 0.63
  217.1953 C16H25+ 1 217.1951 0.87
  235.2058 C16H27O+ 1 235.2056 0.79
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  55.0541 1378.6 14
  59.049 7425.3 76
  69.0698 2515.7 25
  81.07 4978.4 51
  83.0857 1887.4 19
  93.0696 917.2 9
  95.0856 19427.2 199
  97.1014 2722.6 28
  105.0698 1758.7 18
  107.0856 5457.1 56
  109.1014 14940.6 153
  119.0857 6952.2 71
  121.1014 7913.5 81
  123.1169 5689.5 58
  133.1013 7877.7 81
  135.117 7412.7 76
  137.1326 1650.9 16
  139.1118 5213 53
  147.1171 8112.6 83
  149.1329 2110.7 21
  153.1276 4747.9 48
  161.1327 7139.5 73
  163.1477 2916.1 30
  165.1277 5251.5 54
  175.1483 13543.5 139
  177.164 18421.1 189
  189.1636 2027.8 20
  191.1796 15961.9 164
  193.1952 3009.5 30
  217.1953 51264.7 527
  235.2058 97071.7 999
//