ACCESSION: MSBNK-MSSJ-MSJ02418
RECORD_TITLE: (E)-1-bromo-2-(1,1,1,2,2,3,3,6,6,7,7,8,8,8-tetradecafluoroocten-4-yl)benzene; 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/TT42_FC6-12_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 517.93511.

CH$NAME: (E)-1-bromo-2-(1,1,1,2,2,3,3,6,6,7,7,8,8,8-tetradecafluoroocten-4-yl)benzene
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₄H₅BrF₁₄
CH$EXACT_MASS: 519.0711448
CH$SMILES: Brc1ccccc1\C(=C/C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C14H5BrF14/c15-8-4-2-1-3-6(8)7(10(18,19)12(22,23)14(27,28)29)5-9(16,17)11(20,21)13(24,25)26/h1-5H/b7-5+
CH$LINK: INCHIKEY LBSSYAADOXCHFG-FNORWQNLSA-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 6.83 min

PK$SPLASH: splash10-0uxr-1944060000-70c1c0a8ddec3c9c5992
PK$NUM_PEAK: 172
PK$PEAK: m/z int. rel.int.
  28.007 0.3778 4
  30.999 0.4974 5
  39.024 0.7151 7
  50.017 1.5887 16
  51.024 1.3242 13
  57.015 0.3484 3
  62.017 0.7234 7
  63.025 1.0253 10
  68.996 8.6062 86
  69.059 0.1189 1
  74.017 2.3545 24
  75.024 3.4003 34
  75.519 0.7579 8
  76.031 0.7545 8
  77.039 0.3149 3
  81.015 0.7602 8
  86.017 0.4524 5
  87.024 0.5052 5
  88.018 0.2287 2
  91.019 0.6293 6
  93.01 0.2183 2
  95.03 0.2051 2
  98.017 0.4827 5
  99.008 1.1568 12
  100.007 0.9516 10
  101.04 3.2733 33
  102.044 0.309 3
  105.015 0.6452 6
  106.02 0.4618 5
  107.03 0.2065 2
  111.021 0.3101 3
  112.014 0.6453 6
  113.004 0.565 6
  118.993 2.6282 26
  120.039 0.6071 6
  123.007 0.5143 5
  124.014 0.8374 8
  125.021 1.3608 14
  126.029 0.4192 4
  130.008 0.1663 2
  131.031 1.6241 16
  132.038 1.6426 16
  133.044 0.2455 2
  137.01 0.23 2
  138.029 0.5372 5
  143.026 0.5442 5
  144.036 0.2169 2
  145.028 1.6115 16
  149.022 1.0512 11
  150.029 3.4832 35
  151.037 100 999
  151.599 0.3395 3
  152.041 9.7515 97
  152.526 0.2057 2
  153.044 0.5125 5
  153.46 0.1106 1
  154.95 0.1593 2
  155.007 0.1814 2
  156.02 0.3154 3
  161.022 0.9932 10
  162.029 1.1101 11
  163.035 0.5902 6
  169.028 3.9999 40
  170.035 1.3072 13
  174.013 0.2261 2
  175.025 0.1647 2
  179.959 1.2098 12
  180.02 0.6699 7
  181.028 2.1998 22
  181.957 1.2033 12
  182.036 16.8386 168
  183.039 1.7999 18
  187.019 0.6361 6
  188.025 0.1825 2
  193.028 0.8778 9
  194.032 0.1616 2
  199.018 0.3103 3
  199.473 0.2735 3
  200.026 8.9452 89
  200.472 0.2768 3
  201.034 30.0263 300
  201.665 0.1155 1
  201.737 0.1229 1
  202.038 3.1317 31
  204.947 0.3115 3
  205.009 0.2103 2
  206.946 0.2895 3
  207.026 0.1792 2
  210.957 0.3792 4
  211.019 0.826 8
  212.026 0.4538 5
  212.955 0.3761 4
  213.034 2.1159 21
  214.038 0.2363 2
  218.017 0.1825 2
  219.025 1.24 12
  220.032 0.4467 4
  228.948 1.4123 14
  229.953 0.242 2
  230.946 1.3991 14
  231.025 6.671 67
  231.952 0.2395 2
  232.032 3.5009 35
  233.036 0.3462 3
  242.017 0.1576 2
  243.023 0.1774 2
  249.015 0.5354 5
  250.023 3.6325 36
  250.952 0.2268 2
  251.031 4.1164 41
  252.034 0.431 4
  259.946 2.7134 27
  260.951 0.3596 4
  261.013 0.1492 1
  261.944 2.6447 26
  262.949 0.3572 4
  263.029 0.1457 1
  269.022 0.7795 8
  270.033 4.8309 48
  271.037 0.6933 7
  278.945 0.5104 5
  279.948 0.2419 2
  280.943 0.5123 5
  281.022 0.9844 10
  281.949 0.194 2
  282.028 0.4117 4
  290.945 0.4336 4
  292.943 0.427 4
  299.012 0.1488 1
  300.02 2.0947 21
  301.028 11.4136 114
  302.031 1.4154 14
  309.943 0.7208 7
  310.941 0.1773 2
  311.941 0.71 7
  319.018 1.4014 14
  320.026 24.0761 241
  321.03 3.2063 32
  322.034 0.22 2
  328.941 1.6936 17
  329.944 0.2354 2
  330.939 1.6641 17
  331.943 0.2215 2
  348.948 14.2888 143
  349.951 1.6631 17
  350.946 13.9921 140
  351.949 1.6341 16
  359.94 0.3037 3
  361.938 0.3023 3
  378.938 0.4554 5
  380.936 0.449 4
  398.948 1.4235 14
  400.014 1.0455 10
  400.946 1.406 14
  401.949 0.1789 2
  409.937 0.2753 3
  411.934 0.2648 3
  419.012 0.1653 2
  420.02 8.1586 82
  421.023 1.2381 12
  439.022 0.197 2
  440.025 0.359 4
  478.931 0.4622 5
  480.929 0.4544 5
  498.936 0.2472 2
  500.934 0.2403 2
  517.935 50.3165 503
  518.939 7.4605 75
  519.933 49.2855 492
  520.937 7.3249 73
  521.939 0.5809 6
  522.631 0.1294 1
//