ACCESSION: MSBNK-MSSJ-MSJ02417
RECORD_TITLE: (E)-4-(1,1,1,2,2,5,5,6,6,6-decafluorohexen-3-yl)benzyl 2,2,3,3,3-pentafluoropropanoate; GC-EI-TOF; MS; POSITIVE; 70 V
DATE: 2023.10.01
AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN, Japan
LICENSE: CC BY
COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN, Japan
PUBLICATION: Takuma Tagami, Yuma Aoki, Shintaro Kawamura and Mikiko Sodeoka; Org. Biomol. Chem., 2021, 19, 9148. DOI: 10.1039/d1ob01529j
COMMENT: Original ID of the mass spectral data is A_2020929_tagami4MB/TT39_FC68-72_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 250 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 516.02065.

CH$NAME: (E)-4-(1,1,1,2,2,5,5,6,6,6-decafluorohexen-3-yl)benzyl 2,2,3,3,3-pentafluoropropanoate
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₆H₇F₁₅O₂
CH$EXACT_MASS: 516.201628
CH$SMILES: FC(F)(F)C(F)(F)/C=C(\c1ccc(COC(=O)C(F)(F)C(F)(F)F)cc1)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C16H7F15O2/c17-11(18,14(23,24)25)5-9(12(19,20)15(26,27)28)8-3-1-7(2-4-8)6-33-10(32)13(21,22)16(29,30)31/h1-5H,6H2/b9-5+
CH$LINK: INCHIKEY MUESGGHSNOTUKV-WEVVVXLNSA-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 ml/min
AC$CHROMATOGRAPHY: COLUMN_NAME DB-5MS 122-5532 USA360633H (Agilent, Wilmington, USA) with the length 30.0 m, I.D. 0.25 mm, and thickness 0.25 micrometer.
AC$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 6.89 min

PK$SPLASH: splash10-0uxr-1539010000-3985077740cb56bcc854
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
  28.006 0.3976 4
  29.003 0.425 4
  30.999 0.5392 5
  39.024 0.7276 7
  43.991 0.3377 3
  49.997 0.4281 4
  50.016 0.4267 4
  51.024 0.9015 9
  62.016 0.34 3
  63.024 1.2383 12
  65.04 0.5363 5
  68.996 7.5375 75
  74.016 0.296 3
  75.023 0.5441 5
  76.031 0.2547 3
  77.04 0.5502 5
  78.047 0.2662 3
  81.015 0.2353 2
  82.023 0.4339 4
  87.024 0.2855 3
  88.029 0.2348 2
  89.04 1.3661 14
  90.046 0.2222 2
  92.026 0.4904 5
  99.009 0.3075 3
  99.994 0.7227 7
  101.027 0.3765 4
  102.047 0.3506 4
  103.055 0.2057 2
  106.517 0.2273 2
  107.027 0.2464 2
  107.524 0.2269 2
  109.046 0.3161 3
  112.013 0.2081 2
  113.037 0.3181 3
  114.046 0.6009 6
  115.055 15.7789 158
  116.059 1.574 16
  117.023 0.2716 3
  118.992 11.8099 118
  119.996 0.2839 3
  120.038 0.3329 3
  125.031 0.4195 4
  126.044 0.1687 2
  127.037 0.4406 4
  131.031 0.1761 2
  132.033 0.2028 2
  133.046 2.106 21
  134.05 0.2731 3
  137.011 0.1186 1
  138.029 0.3714 4
  140.044 0.3185 3
  142.022 1.5683 16
  142.524 0.2052 2
  143.028 0.3119 3
  144.038 0.4084 4
  145.045 1.154 12
  146.053 2.5293 25
  146.987 0.9577 10
  147.057 0.3104 3
  149.006 0.3795 4
  150.026 0.2059 2
  151.036 4.0245 40
  152.041 0.5713 6
  153.051 0.1703 2
  157.036 0.1228 1
  162.028 0.1701 2
  163.035 0.5615 6
  164.044 17.6502 176
  165.051 12.6601 126
  166.055 1.3362 13
  169.027 1.1266 11
  170.032 0.1996 2
  171.042 0.2682 3
  175.036 0.6 6
  177.051 0.3453 3
  181.025 0.1713 2
  182.034 3.9342 39
  183.042 2.7362 27
  184.047 0.4274 4
  187.018 0.2817 3
  193.027 0.3545 4
  195.042 4.626 46
  196.049 1.4516 15
  200.025 2.0949 21
  201.032 1.2851 13
  202.039 0.3115 3
  213.033 4.5768 46
  214.041 7.0778 71
  215.048 5.7224 57
  216.051 0.6422 6
  219.023 0.4091 4
  221.039 0.1863 2
  225.032 0.218 2
  231.024 0.3852 4
  232.031 3.3459 33
  233.038 12.5382 125
  234.045 3.8407 38
  235.051 0.4344 4
  245.038 0.5034 5
  250.021 1.5072 15
  251.028 0.7498 7
  252.034 0.1777 2
  253.032 0.1914 2
  263.03 5.0376 50
  264.036 1.7294 17
  265.044 1.139 11
  266.048 0.1902 2
  269.02 0.2855 3
  281.021 0.3217 3
  282.028 0.2826 3
  283.036 10.1211 101
  284.041 2.0341 20
  285.046 0.1961 2
  301.026 0.4548 5
  313.025 0.1493 1
  333.031 16.8443 168
  334.034 2.5173 25
  335.039 0.185 2
  351.021 0.3111 3
  352.029 10.3732 104
  353.037 100 999
  354.04 15.0189 150
  354.314 0.1115 1
  354.609 0.2572 3
  355.044 1.0017 10
  356.035 0.1625 2
  367.016 1.4374 14
  368.021 0.2866 3
  369.033 4.9933 50
  370.037 0.7492 7
  371.032 0.1922 2
  397.029 0.7807 8
  487.016 0.2961 3
  488.026 0.1666 2
  516.017 23.0955 231
  517.02 4.3363 43
  518.022 0.5138 5
//