ACCESSION: MSBNK-MSSJ-MSJ02419
RECORD_TITLE: (E)-1-(1,1,1,4,4,4-hexafluorobuten-2-yl)-4-methoxybenzene; 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/TT50_FC69-82_PLCs1_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 270.04793.

CH$NAME: (E)-1-(1,1,1,4,4,4-hexafluorobuten-2-yl)-4-methoxybenzene
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₁H₈F₆O
CH$EXACT_MASS: 270.047934
CH$SMILES: COc1ccc(cc1)\C(=C/C(F)(F)F)C(F)(F)F
CH$IUPAC: InChI=1S/C11H8F6O/c1-18-8-4-2-7(3-5-8)9(11(15,16)17)6-10(12,13)14/h2-6H,1H3/b9-6+
CH$LINK: INCHIKEY VIMWVBRFZOEKKP-RMKNXTFCSA-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 6.39 min

PK$SPLASH: splash10-0fk9-1590000000-0e663984d80954f93f62
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
  28.007 0.4467 4
  38.016 0.5797 6
  39.024 1.8597 19
  50.016 1.9953 20
  51.024 1.7311 17
  53.004 0.6931 7
  57.015 1.2307 12
  61.009 0.4913 5
  62.016 2.137 21
  63.024 5.5446 55
  64.031 0.8568 9
  68.996 4.1332 41
  74.016 1.621 16
  75.015 1.888 19
  76.031 0.4589 5
  77.03 0.7676 8
  81.015 2.211 22
  83.031 0.7047 7
  85.015 0.2942 3
  86.017 0.3957 4
  87.024 1.226 12
  88.017 0.7014 7
  89.04 4.1779 42
  90.044 0.3436 3
  92.027 0.4211 4
  93.011 0.3898 4
  94.022 0.436 4
  95.012 1.3501 13
  98.017 0.3864 4
  99.012 1.0445 10
  100.022 0.7991 8
  100.527 1.7259 17
  101.026 1.1705 12
  102.048 0.7584 8
  103.055 0.3917 4
  105.015 0.2635 3
  106.013 0.1678 2
  107.031 1.8625 19
  108.038 1.1457 11
  109.045 0.4182 4
  110.026 0.3641 4
  111.014 0.2113 2
  112.013 0.8323 8
  113.012 0.8119 8
  114.029 0.6164 6
  117.035 3.1677 32
  118.036 0.4063 4
  119.029 2.1481 21
  120.038 1.7676 18
  121.044 0.2744 3
  125.021 0.7797 8
  125.526 0.4849 5
  126.029 0.3313 3
  127.037 2.8952 29
  131.013 0.5002 5
  132.058 4.9431 49
  133.048 3.0648 31
  134.052 0.3961 4
  135.025 0.9523 10
  137.021 2.5206 25
  138.029 5.768 58
  139.036 3.2051 32
  140.041 0.3031 3
  143.011 0.6043 6
  145.028 0.9763 10
  149.026 0.4921 5
  150.027 0.3409 3
  151.037 6.3046 63
  152.041 0.8027 8
  153.053 0.3959 4
  156.02 0.7958 8
  157.028 3.0118 30
  158.035 6.9467 69
  159.039 0.7624 8
  163.019 1.0009 10
  166.025 2.486 25
  167.032 2.3292 23
  168.031 0.3291 3
  169.027 9.1431 91
  170.033 1.8507 18
  171.043 3.1669 32
  172.047 0.3622 4
  173.058 0.2543 3
  176.026 0.6994 7
  177.034 4.8899 49
  178.037 0.4642 5
  181.048 24.8522 248
  182.052 3.1362 31
  183.05 0.4226 4
  184.18 0.2441 2
  185.022 1.0503 10
  186.03 2.6756 27
  187.019 5.372 54
  188.025 1.4296 14
  189.033 0.7713 8
  199.036 0.2509 3
  200.041 0.7129 7
  201.054 65.6797 656
  201.705 0.2401 2
  202.057 7.6797 77
  203.06 0.5389 5
  207.024 5.7965 58
  208.029 0.9346 9
  216.021 0.3116 3
  219.025 1.75 17
  220.038 0.3932 4
  227.031 1.1921 12
  231.045 4.6065 46
  232.049 0.6221 6
  235.019 0.4276 4
  236.026 0.3208 3
  239.03 0.513 5
  240.039 1.0571 11
  251.05 8.7159 87
  252.053 1.1436 11
  254.017 0.2792 3
  255.025 0.6772 7
  269.04 0.2974 3
  270.048 100 999
  270.804 0.3539 4
  271.051 13.2435 132
  272.054 1.1572 12
//