ACCESSION: MSBNK-MSSJ-MSJ02432
RECORD_TITLE: 7-Methyl-1-(2,2,3,3,3-pentafluoropropyl)-1,2,3,4-tetrahydronaphtalene; 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/kwmr1043_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 278.10939.

CH$NAME: 7-Methyl-1-(2,2,3,3,3-pentafluoropropyl)-1,2,3,4-tetrahydronaphtalene
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₄H₁₅F₅
CH$EXACT_MASS: 278.10939
CH$SMILES: FC(F)(F)C(F)(F)C[C@H]1CCCc2ccc(C)cc21
CH$IUPAC: InChI=1S/C14H15F5/c1-9-5-6-10-3-2-4-11(12(10)7-9)8-13(15,16)14(17,18)19/h5-7,11H,2-4,8H2,1H3/t11-/m1/s1
CH$LINK: INCHIKEY XGHDAFMTCCZYKI-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 7.74 min

PK$SPLASH: splash10-0002-2910000000-eafeb1013c30d517159f
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
  27.024 1.5774 16
  28.006 1.278 13
  28.031 0.3426 3
  29.039 0.4936 5
  31.99 0.5315 5
  39.024 2.8981 29
  40.031 0.2612 3
  41.04 1.5738 16
  50.016 0.5805 6
  51.024 2.431 24
  52.031 0.5974 6
  53.04 1.6891 17
  57.021 0.1748 2
  57.528 0.66 7
  58.032 0.3287 3
  62.016 0.3308 3
  63.024 1.7586 18
  64.031 1.5478 15
  64.535 0.3938 4
  65.04 2.3001 23
  67.055 0.4341 4
  68.996 1.5842 16
  70.032 0.6092 6
  70.536 3.2052 32
  71.039 3.462 35
  71.543 2.826 28
  72.047 1.4201 14
  72.551 1.2887 13
  75.024 0.5184 5
  76.032 0.7043 7
  77.039 3.5478 35
  78.047 1.1921 12
  79.055 1.018 10
  83.035 0.1627 2
  87.025 0.2269 2
  89.039 0.9614 10
  90.044 0.1973 2
  91.055 6.2879 63
  92.061 0.7414 7
  95.019 0.1549 2
  101.039 0.2878 3
  102.047 0.9702 10
  103.055 1.6901 17
  104.062 0.6186 6
  105.071 9.8583 98
  105.154 0.1242 1
  106.074 0.8022 8
  109.046 0.2252 2
  115.055 10.9861 110
  115.137 0.1384 1
  116.062 3.7287 37
  117.071 6.394 64
  118.078 14.3409 143
  118.164 0.1724 2
  118.992 0.2852 3
  119.083 1.4264 14
  126.047 0.3391 3
  127.055 3.3002 33
  128.063 12.5061 125
  128.163 0.1556 2
  129.07 12.4569 124
  130.078 10.5332 105
  130.166 0.1283 1
  131.086 5.1046 51
  132.09 0.4383 4
  133.046 0.4458 4
  139.055 0.5317 5
  141.071 3.2704 33
  142.078 1.7316 17
  143.086 5.1761 52
  144.093 2.5491 25
  145.102 100 999
  145.698 0.2808 3
  146.054 0.9118 9
  146.105 11.0232 110
  146.563 0.173 2
  147.06 0.4228 4
  147.109 0.6015 6
  151.038 0.2852 3
  152.063 0.3079 3
  153.07 0.2901 3
  155.086 0.2986 3
  157.101 0.3021 3
  158.109 0.2325 2
  159.062 0.3501 3
  159.117 0.6973 7
  161.077 0.5984 6
  164.044 0.3309 3
  165.053 0.3044 3
  177.052 0.2587 3
  181.083 1.964 20
  217.064 0.6137 6
  235.056 0.4616 5
  237.071 0.4086 4
  239.105 0.2566 3
  249.07 0.3373 3
  250.078 3.3059 33
  251.081 0.3704 4
  259.111 1.4297 14
  263.086 6.4296 64
  264.09 0.7839 8
  277.102 1.6139 16
  278.109 28.0509 280
  279.113 3.8076 38
  280.116 0.2655 3
//