ACCESSION: MSBNK-MSSJ-MSJ02433
RECORD_TITLE: 7-Methyl-1-(2,2,3,3,4,4,4-heptafluorobutyl)-1,2,3,4-tetrahydronaphthalene; GC-EI-TOF; MS; POSITIVE; 70 V
DATE: 2023.10.01
AUTHORS: Eiyu Imai and Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN, Japan
LICENSE: CC BY
COPYRIGHT: Eiyu Imai and Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN, Japan
PUBLICATION: Shintaro Kawamura and Mikiko Sodeoka; Angew. Chem. Int. Ed. 2016, 55, 8740–8743. DOI: 10.1002/anie.201604127.
COMMENT: Original ID of the mass spectral data is A201512-1603_kawamura4MB/kwmr1044_ei.xlsx
COMMENT: JMS-T100GCV (JEOL, Akishima, Japan) is a reflectron time-of-flight (reTOF) mass spectrometer. Temperature of the ion-source and GC-transfer line were 200 C and 200 C, respectively. Resolving power (FWHM, nominal) was 7000.
COMMENT: EI voltage was 70 V. Typical accuracy level expected was 5 ppm. The m/z value was adjusted with 328.1062.

CH$NAME: 7-Methyl-1-(2,2,3,3,4,4,4-heptafluorobutyl)-1,2,3,4-tetrahydronaphthalene
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₅H₁₅F₇
CH$EXACT_MASS: 328.106196
CH$SMILES: FC(F)(F)C(F)(F)C(F)(F)C[C@H]1CCCc2ccc(C)cc21
CH$IUPAC: InChI=1S/C15H15F7/c1-9-5-6-10-3-2-4-11(12(10)7-9)8-13(16,17)14(18,19)15(20,21)22/h5-7,11H,2-4,8H2,1H3/t11-/m1/s1
CH$LINK: INCHIKEY HRUGRXKWCCWWEE-LLVKDONJSA-N

AC$INSTRUMENT: JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A (Santa Clara, CA, USA) gas chromatograph.
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION EI
AC$CHROMATOGRAPHY: CARRIER_GAS He, flow rate 1.5 ml/min
AC$CHROMATOGRAPHY: COLUMN_NAME ZB-1MS 7HM-G011-11 sn:313446 (Agilent, Wilmington, USA) with the length 30.0 m, I.D. 0.32 mm, and thickness 0.25 micrometer.
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE Initial oven temperature at 70 C for 4 min and ramped at the rate of 30 C/min to 325 C and held at the final temperature for 1.5 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 7.95 min

PK$SPLASH: splash10-0002-1901000000-9b8c01881c3fcbafb965
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  27.024 1.1948 12
  28.007 0.9799 10
  28.031 0.257 3
  29.04 0.411 4
  31.99 0.4142 4
  39.024 2.1318 21
  41.04 1.3143 13
  50.016 0.4055 4
  51.024 1.7589 18
  52.031 0.4456 4
  53.04 1.4232 14
  57.528 0.4702 5
  63.024 1.2595 13
  64.032 1.2079 12
  64.535 0.3151 3
  65.04 1.8551 19
  67.055 0.397 4
  68.996 2.5777 26
  70.032 0.4803 5
  70.536 2.7623 28
  71.04 3.0776 31
  71.543 2.3671 24
  72.047 1.2164 12
  72.551 0.8789 9
  75.024 0.3942 4
  76.032 0.5096 5
  77.04 2.8221 28
  78.047 0.9712 10
  79.055 0.8722 9
  89.039 0.7701 8
  91.055 5.2414 52
  92.061 0.6179 6
  94.555 0.2982 3
  95.012 0.7314 7
  99.994 0.2332 2
  101.039 0.2151 2
  102.047 0.7397 7
  103.055 1.4192 14
  104.062 0.5347 5
  105.071 8.8682 89
  106.074 0.6875 7
  115.055 8.9599 90
  116.062 3.1412 31
  117.071 5.4276 54
  118.079 12.2212 122
  118.166 0.141 1
  118.993 0.5264 5
  119.083 1.227 12
  123.062 0.2381 2
  126.047 0.2514 3
  127.055 2.7848 28
  128.063 10.5486 105
  128.151 0.1401 1
  129.071 11.3498 113
  129.174 0.1553 2
  130.078 9.4341 94
  131.086 3.9756 40
  132.09 0.3688 4
  133.046 0.3866 4
  139.055 0.4179 4
  141.071 2.8747 29
  142.078 1.6426 16
  143.087 5.1307 51
  144.094 2.6693 27
  145.102 100 999
  145.696 0.2795 3
  146.054 0.8738 9
  146.106 11.2466 112
  146.563 0.164 2
  147.06 0.4087 4
  147.109 0.609 6
  151.038 0.2341 2
  152.063 0.2564 3
  153.07 0.2734 3
  155.087 0.3074 3
  157.102 0.3162 3
  158.11 0.3432 3
  159.062 0.3196 3
  159.118 0.8919 9
  160.069 0.2567 3
  161.077 0.697 7
  164.045 0.3026 3
  165.053 0.3117 3
  177.052 0.2229 2
  181.083 2.3319 23
  182.087 0.2537 3
  267.061 0.3404 3
  285.053 0.185 2
  287.068 0.2829 3
  289.102 0.2816 3
  299.068 0.2127 2
  300.075 2.0102 20
  301.078 0.2449 2
  309.108 0.9947 10
  313.083 4.6497 46
  314.086 0.6276 6
  327.098 1.4511 14
  328.106 23.4821 235
  329.11 3.4947 35
  330.114 0.2437 2
//