ACCESSION: MSBNK-MSSJ-MSJ02414
RECORD_TITLE: (E)-1-bromo-2-(1,1,1,4,4,4-hexafluorobuten-2-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/TT35_FC29-36_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 317.9479.

CH$NAME: (E)-1-bromo-2-(1,1,1,4,4,4-hexafluorobuten-2-yl)benzene
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₀H₅BrF₆
CH$EXACT_MASS: 317.947874
CH$SMILES: Brc1ccccc1\C(=C/C(F)(F)F)C(F)(F)F
CH$IUPAC: InChI=1S/C10H5BrF6/c11-8-4-2-1-3-6(8)7(10(15,16)17)5-9(12,13)14/h1-5H/b7-5+
CH$LINK: INCHIKEY DLFJBUMDQRLPDJ-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 6.23 min

PK$SPLASH: splash10-014i-2936000000-ab9dff0938573e4e5af2
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
  27.024 0.4312 4
  28.006 0.4364 4
  30.999 0.6117 6
  37.008 0.4465 4
  38.016 0.8924 9
  39.024 1.905 19
  49.008 0.5255 5
  50.016 5.8969 59
  51.024 4.6691 47
  52.029 0.3133 3
  56.007 0.21 2
  57.014 1.0835 11
  60.019 0.701 7
  61.008 1.1936 12
  62.016 2.6155 26
  63.024 2.2525 23
  68.007 0.4045 4
  68.996 8.7904 88
  70.022 0.4577 5
  73.008 0.8572 9
  74.016 8.8109 88
  74.083 0.1301 1
  75.023 10.4649 105
  75.518 1.2692 13
  76.03 1.7992 18
  77.038 0.5474 5
  78.919 0.3451 3
  80.007 0.6033 6
  80.917 0.3412 3
  81.014 2.5315 25
  82.019 0.2004 2
  84.009 0.3357 3
  84.514 0.8695 9
  85.013 0.8763 9
  86.016 0.8752 9
  87.023 0.8667 9
  88.017 0.3777 4
  92.007 0.6106 6
  93.007 1.0388 10
  94.02 1.4825 15
  94.517 0.8627 9
  95.028 0.8327 8
  96.037 0.2071 2
  97.008 0.2902 3
  98.016 2.4059 24
  99.015 2.8842 29
  100.024 1.5334 15
  101.039 5.2634 53
  102.043 0.4532 5
  104.006 0.3609 4
  105.014 0.74 7
  106.021 0.3335 3
  107.03 0.4365 4
  109.008 0.3011 3
  110.016 0.4574 5
  111.006 0.3283 3
  112.013 0.6216 6
  113.007 0.307 3
  116.934 0.2038 2
  117.009 0.2261 2
  118.021 0.3839 4
  118.932 0.1981 2
  119.022 2.1276 21
  119.515 0.1939 2
  120.038 9.0371 90
  121.041 0.7355 7
  123.005 1.3481 13
  124.012 0.9445 9
  124.477 1.2121 12
  125.021 1.5948 16
  125.476 1.1911 12
  126.027 0.3822 4
  127.036 0.2931 3
  128.918 0.2904 3
  129.925 0.1809 2
  130.005 0.1765 2
  130.916 0.2787 3
  131.03 0.9171 9
  132.035 0.3891 4
  137.019 0.4241 4
  138.029 1.357 14
  139.035 0.3308 3
  142.004 0.1921 2
  143.011 2.9064 29
  144.018 0.6198 6
  145.027 2.4993 25
  149.021 3.2179 32
  149.475 0.4378 4
  150.028 4.0499 40
  150.474 0.4534 5
  151.036 23.0728 230
  152.04 2.2471 22
  156.019 0.2627 3
  162.012 0.1531 2
  163.018 0.5264 5
  167.012 0.408 4
  168.019 1.1345 11
  169.027 60.1361 601
  169.493 0.1528 2
  169.624 0.237 2
  170.035 100 999
  170.624 0.4292 4
  171.038 9.6114 96
  171.602 0.2772 3
  172.043 0.5588 6
  172.587 0.1485 1
  173.073 0.1172 1
  173.949 0.3642 4
  175.946 0.3388 3
  179.958 0.8302 8
  180.018 0.1616 2
  181.956 0.8143 8
  187.018 1.7989 18
  188.025 0.989 10
  189.033 3.5418 35
  190.037 0.3226 3
  197.949 0.181 2
  199.017 0.2214 2
  199.947 0.1803 2
  200.025 1.289 13
  201.031 0.2876 3
  218.016 0.7314 7
  219.024 21.278 213
  220.031 23.4519 234
  220.741 0.1233 1
  221.035 2.3288 23
  222.039 0.189 2
  228.947 5.3576 54
  229.95 0.4902 5
  230.945 5.2618 53
  231.948 0.4852 5
  238.022 0.5306 5
  239.032 10.7202 107
  240.036 1.5287 15
  246.937 0.2627 3
  248.954 15.7325 157
  249.957 1.4878 15
  250.952 15.2119 152
  251.955 1.4185 14
  278.944 0.4782 5
  280.942 0.4666 5
  298.949 1.0011 10
  300.948 0.9444 9
  317.948 90.3847 903
  318.951 9.5307 95
  319.431 0.2275 2
  319.946 88.5367 884
  320.949 9.2962 93
  321.433 0.2976 3
  321.954 0.5275 5
  322.779 0.1592 2
  323.453 0.1194 1
//