ACCESSION: MSBNK-MSSJ-MSJ02415
RECORD_TITLE: (E)-1-bromo-2-(1,1,1,2,2,5,5,6,6,6-decafluorohexen-3-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/TT36_FC24-25_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 417.94149.

CH$NAME: (E)-1-bromo-2-(1,1,1,2,2,5,5,6,6,6-decafluorohexen-3-yl)benzene
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₂H₅BrF₁₀
CH$EXACT_MASS: 417.941487
CH$SMILES: Brc1ccccc1\C(=C/C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C12H5BrF10/c13-8-4-2-1-3-6(8)7(10(16,17)12(21,22)23)5-9(14,15)11(18,19)20/h1-5H/b7-5+
CH$LINK: INCHIKEY HSGWNRBKAPWFBH-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 6.22 min

PK$SPLASH: splash10-0gb9-2972700000-c59ab9d9cbf7784242dd
PK$NUM_PEAK: 163
PK$PEAK: m/z int. rel.int.
  28.006 0.3306 3
  30.999 0.4917 5
  38.016 0.4234 4
  39.024 1.3187 13
  50.016 3.0992 31
  51.024 2.2826 23
  57.015 0.6567 7
  61.008 0.4567 5
  62.016 1.5408 15
  63.024 1.8269 18
  68.996 9.2795 93
  69.058 0.1279 1
  73.008 0.3049 3
  74.016 4.3975 44
  75.023 5.6602 57
  75.519 1.5063 15
  76.03 1.2848 13
  77.038 0.4841 5
  80.007 0.3733 4
  81.015 1.4178 14
  85.01 0.4419 4
  86.016 0.8574 9
  87.023 0.8406 8
  88.017 0.3818 4
  91.018 0.3823 4
  92.007 0.3154 3
  93.013 0.4009 4
  94.022 0.2769 3
  95.03 0.3309 3
  98.016 0.9815 10
  99.007 2.1852 22
  100.014 1.6078 16
  101.039 4.4996 45
  102.043 0.3863 4
  104.007 0.3522 4
  105.015 1.2419 12
  106.021 0.6814 7
  107.03 0.3352 3
  110.016 0.3542 4
  111.016 0.4269 4
  112.013 0.9875 10
  113.004 0.4222 4
  117.008 0.1634 2
  118.995 1.0294 10
  120.038 1.1146 11
  123.006 0.9798 10
  124.013 1.2417 12
  124.477 0.4441 4
  125.021 2.2012 22
  125.476 0.4355 4
  126.028 0.5592 6
  129.014 0.2495 2
  129.974 0.2152 2
  131.03 2.3494 23
  132.038 1.9634 20
  133.042 0.2156 2
  137.012 0.3057 3
  138.029 0.8016 8
  143.014 0.7586 8
  144.025 0.1776 2
  145.027 2.143 21
  149.021 1.7643 18
  149.475 0.3192 3
  150.029 4.6366 46
  150.474 0.3338 3
  151.037 100 999
  151.599 0.3414 3
  152.04 9.4967 95
  152.525 0.2074 2
  153.043 0.4961 5
  153.456 0.1096 1
  154.95 0.2074 2
  155.009 0.1774 2
  156.019 0.3711 4
  156.948 0.174 2
  161.021 0.9499 9
  162.028 0.8662 9
  163.031 0.37 4
  168.019 0.2608 3
  169.027 12.4271 124
  170.035 9.4789 95
  171.039 0.9243 9
  174.01 0.2816 3
  174.474 0.2609 3
  175.014 0.1689 2
  175.473 0.2468 2
  179.958 1.3026 13
  180.019 0.781 8
  181.027 1.7296 17
  181.956 1.2687 13
  182.035 10.6703 107
  183.039 1.1193 11
  187.018 0.8888 9
  188.025 0.291 3
  189.033 0.202 2
  193.02 0.2703 3
  199.018 0.4874 5
  200.026 13.8541 138
  201.033 19.4458 194
  202.037 1.9313 19
  204.947 0.3041 3
  205.008 0.1728 2
  206.945 0.281 3
  210.956 0.3274 3
  211.018 0.376 4
  212.954 0.3198 3
  213.033 0.2693 3
  218.016 0.5611 6
  219.024 6.0185 60
  220.033 21.3274 213
  221.037 2.2972 23
  228.947 4.7853 48
  229.951 0.4678 5
  230.945 4.7069 47
  231.024 1.9035 19
  231.949 0.4527 5
  232.03 0.6018 6
  248.953 5.6465 56
  250.022 7.3442 73
  250.951 5.46 55
  251.03 6.7609 68
  251.955 0.5005 5
  252.034 0.7056 7
  259.946 1.8654 19
  260.95 0.217 2
  261.944 1.836 18
  262.948 0.2145 2
  269.021 2.4552 25
  270.029 16.6603 166
  271.032 1.9332 19
  278.944 4.3393 43
  279.946 0.6233 6
  280.942 4.3081 43
  281.946 0.5219 5
  298.951 22.3068 223
  299.955 2.3257 23
  300.949 21.6929 217
  301.706 0.1144 1
  301.952 2.2571 23
  302.956 0.1484 1
  309.943 0.6214 6
  311.942 0.6079 6
  319.018 0.5115 5
  320.025 10.0388 100
  321.029 1.2526 13
  328.941 0.3806 4
  330.939 0.3794 4
  339.027 0.8263 8
  340.031 0.3601 4
  348.951 0.7214 7
  350.949 0.6938 7
  378.937 2.5471 25
  379.94 0.3147 3
  380.935 2.5132 25
  381.939 0.3183 3
  398.943 0.2041 2
  400.941 0.2024 2
  417.942 72.3417 723
  418.945 9.277 93
  419.94 70.9937 709
  420.943 8.9627 90
  421.946 0.533 5
  422.473 0.1183 1
//