ACCESSION: MSBNK-MSSJ-MSJ02421
RECORD_TITLE: (Z)-(1,1,1,2,2,3,3,6,6,7,7,8,8,8-tetradecafluorooct-4-en-4,5-diyl)dibenzene; 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/TT83_FC36-40_GPC2_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 516.055895.
CH$NAME: (Z)-(1,1,1,2,2,3,3,6,6,7,7,8,8,8-tetradecafluorooct-4-en-4,5-diyl)dibenzene
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C20H10F14
CH$EXACT_MASS: 516.055895
CH$SMILES: FC(F)(C(=C(\c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F)\c1ccccc1)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C20H10F14/c21-15(22,17(25,26)19(29,30)31)13(11-7-3-1-4-8-11)14(12-9-5-2-6-10-12)16(23,24)18(27,28)20(32,33)34/h1-10H/b14-13-
CH$LINK: INCHIKEY
ARANIRNSBOUQHZ-YPKPFQOOSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.63 min
PK$SPLASH: splash10-00or-1694040000-34bee5f56302452c7bec
PK$NUM_PEAK: 289
PK$PEAK: m/z int. rel.int.
27.023 0.3485 3
28.005 0.4146 4
30.998 0.4671 5
39.023 1.2418 12
50.015 1.1604 12
51.023 5.1681 52
52.029 0.4907 5
57.013 0.2781 3
62.015 0.4256 4
63.023 1.7682 18
65.038 0.2956 3
68.994 10.3555 103
74.015 0.827 8
75.022 1.503 15
75.526 0.2399 2
76.031 4.7009 47
76.533 0.459 5
77.038 8.5897 86
78.045 1.8466 18
81.016 0.3797 4
83.029 0.2138 2
86.015 0.3332 3
87.023 0.73 7
87.522 0.1894 2
88.03 1.8316 18
88.533 0.3135 3
89.038 4.835 48
89.54 0.6041 6
90.522 0.245 2
91.026 0.2054 2
91.054 0.1771 2
91.53 0.9545 10
93.02 0.311 3
93.527 0.3273 3
94.029 0.8391 8
94.534 0.4995 5
95.033 0.2144 2
96.036 0.4392 4
97.026 0.1986 2
98.021 0.374 4
99.015 0.7172 7
99.993 0.8848 9
100.525 1.1149 11
101.028 0.7888 8
102.046 0.6409 6
102.522 0.2185 2
103.024 0.7768 8
103.53 2.0636 21
104.034 1.4442 14
104.537 2.289 23
105.039 0.3605 4
106.022 0.7856 8
107.029 0.6744 7
109.036 0.3261 3
109.528 0.2126 2
110.034 0.5965 6
111.021 0.2481 2
112.017 0.3326 3
112.525 0.8723 9
113.031 0.8914 9
113.533 2.1907 22
114.037 1.7422 17
114.538 0.2156 2
115.053 0.5476 5
116.024 1.507 15
116.527 0.2374 2
118.022 0.3654 4
118.525 0.2827 3
119.029 10.0205 100
119.532 2.539 25
120.036 0.822 8
121.52 0.2245 2
123.019 0.276 3
124.019 0.2865 3
125.023 0.8204 8
126.046 1.6719 17
127.035 12.5618 125
128.028 2.722 27
128.527 0.8027 8
129.032 4.6941 47
129.535 1.1776 12
130.035 0.152 2
131.029 0.4917 5
132.036 0.599 6
133.044 0.659 7
134.025 0.2844 3
134.528 1.117 11
135.03 0.3395 3
137.03 0.3724 4
138.031 0.8971 9
138.531 0.24 2
139.047 1.3156 13
140.053 0.1774 2
143.026 0.3287 3
143.524 0.6752 7
144.029 1.2516 13
144.53 0.3295 3
145.028 0.4439 4
149.031 0.3464 3
150.045 1.7569 18
151.039 7.8578 78
152.062 5.5293 55
153.067 0.988 10
153.526 0.1865 2
154.03 0.3171 3
154.077 1.0269 10
156.032 0.1707 2
157.044 0.5915 6
158.035 0.4066 4
159.025 0.1919 2
161.025 0.1759 2
162.031 0.3791 4
163.051 0.7159 7
164.048 0.4292 4
165.069 0.454 5
168.035 0.3318 3
168.523 0.3328 3
169.027 1.4435 14
170.051 0.5464 5
174.044 0.3422 3
175.044 0.94 9
176.062 7.2463 72
177.069 5.2401 52
177.206 0.317 3
178.077 98.1176 980
178.689 0.3605 4
179.081 14.4506 144
179.689 0.2458 2
180.084 1.0597 11
180.695 0.1449 1
181.044 1.3248 13
182.036 1.953 20
183.06 2.0158 20
184.065 0.2793 3
186.03 0.2867 3
187.049 0.7221 7
188.047 0.9381 9
189.07 2.2169 22
190.074 0.3834 4
193.031 0.4192 4
194.05 0.4202 4
195.046 0.2003 2
196.068 1.0347 10
197.072 0.1938 2
198.029 0.1701 2
199.036 0.8735 9
200.026 3.458 35
201.05 3.7664 38
202.055 0.5231 5
204.028 0.1431 1
205.044 1.0782 11
206.049 1.2109 12
207.061 10.8768 109
208.067 4.1295 41
209.076 27.6157 276
210.08 4.2696 43
211.083 0.3275 3
212.042 0.4939 5
213.034 0.6286 6
214.058 0.6574 7
217.037 0.339 3
218.05 0.5967 6
219.032 1.6574 17
220.067 1.4234 14
221.072 0.3172 3
223.036 0.3452 3
224.038 0.3948 4
225.051 3.7088 37
226.056 1.1478 11
227.067 31.1211 311
227.766 0.131 1
228.074 62.0391 620
228.786 0.2499 2
229.078 9.2255 92
229.889 0.1321 1
230.08 0.6982 7
231.025 0.7189 7
232.046 0.4905 5
233.056 0.2325 2
236.043 0.6952 7
237.046 1.0561 11
238.059 16.1539 161
239.066 8.7969 88
239.285 0.1224 1
240.071 1.7811 18
241.075 0.2255 2
243.041 0.5699 6
244.045 0.1985 2
245.056 0.3644 4
246.065 4.7187 47
247.068 0.7377 7
248.025 0.5423 5
248.527 0.1975 2
249.047 0.3019 3
250.026 1.2301 12
251.044 0.5534 6
254.033 0.196 2
255.038 0.2485 2
256.05 4.554 45
257.057 7.7089 77
258.065 27.6815 277
259.07 5.6642 57
260.073 0.5792 6
261.032 0.2358 2
263.048 0.5233 5
264.055 0.179 2
267.042 0.278 3
268.047 0.1547 2
269.046 4.6504 46
270.059 0.9105 9
274.04 0.4389 4
275.048 0.5217 5
276.055 0.5089 5
277.063 2.8921 29
278.071 21.691 217
279.075 3.6165 36
280.077 0.3244 3
287.049 3.074 31
288.056 6.0026 60
289.062 1.8453 18
290.068 0.2733 3
296.063 0.3139 3
300.022 0.3034 3
301.033 0.1436 1
306.046 0.2031 2
307.056 2.3894 24
308.062 5.0351 50
309.066 0.9285 9
313.045 0.4954 5
319.019 1.0753 11
320.031 0.1806 2
326.054 0.2262 2
327.062 10.4491 104
328.068 5.3692 54
329.072 0.7696 8
330.07 0.1916 2
337.046 0.7048 7
338.053 1.2612 13
339.058 0.305 3
346.059 2.5249 25
347.067 57.5913 575
348.071 10.3271 103
348.624 0.1664 2
349.074 0.8506 8
349.29 0.1256 1
350.05 0.1265 1
357.053 1.1831 12
358.06 1.7501 17
359.065 0.4628 5
367.037 0.1599 2
369.036 0.2924 3
377.058 4.2918 43
378.066 11.6468 116
379.07 2.1524 22
380.072 0.2308 2
382.044 0.8137 8
383.048 0.1584 2
388.052 1.4284 14
389.055 0.2915 3
395.048 0.1727 2
396.055 0.2942 3
397.065 35.22 352
398.068 6.7097 67
398.711 0.1124 1
398.798 0.1112 1
399.071 0.5716 6
407.05 0.1782 2
408.057 0.572 6
419.014 0.2893 3
427.054 0.1886 2
438.01 0.1433 1
457.046 0.6725 7
458.049 0.1664 2
477.054 1.3603 14
478.059 0.4362 4
488.027 0.1713 2
497.057 2.6761 27
498.061 0.5502 5
501.034 12.3987 124
502.038 2.5674 26
503.048 0.3054 3
515.048 0.5279 5
516.056 100 999
517.06 21.6308 216
518.063 2.4543 25
518.83 0.291 3
519.683 0.2034 2
520.542 0.153 2
521.413 0.1179 1
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