ACCESSION: MSBNK-MSSJ-MSJ02420
RECORD_TITLE: (E)-(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/TT73_FC30-39_GPCs2_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 516.0559.
CH$NAME: (E)-(1,1,1,2,2,3,3,6,6,7,7,8,8,8-tetradecafluorooct-4-en-4,5-diyl)dibenzene
CH$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$LINK: INCHIKEY
ARANIRNSBOUQHZ-BUHFOSPRSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.64 min
PK$SPLASH: splash10-00or-1795040000-9a510d567ec8b75d3008
PK$NUM_PEAK: 288
PK$PEAK: m/z int. rel.int.
27.022 0.3521 4
28.005 0.4407 4
30.997 0.3802 4
39.022 1.2382 12
50.015 1.3069 13
51.022 5.0096 50
52.029 0.4917 5
57.013 0.3148 3
62.015 0.4323 4
63.023 1.7567 18
65.038 0.2775 3
68.994 9.9757 100
70.021 0.1945 2
74.015 0.85 8
75.022 1.6583 17
75.526 0.2969 3
76.031 5.3607 54
76.532 0.5316 5
77.038 8.4025 84
78.045 1.8787 19
81.015 0.4085 4
83.028 0.2163 2
86.015 0.3482 3
87.022 0.7714 8
87.521 0.1925 2
88.03 2.2243 22
88.533 0.4034 4
89.038 5.0182 50
89.54 0.6422 6
90.522 0.2227 2
91.025 0.2038 2
91.53 0.7865 8
93.019 0.2936 3
93.526 0.2864 3
94.028 0.7888 8
94.534 0.4061 4
95.031 0.2483 2
96.036 0.6343 6
97.027 0.2036 2
98.021 0.394 4
99.014 0.7307 7
99.993 0.7389 7
100.525 1.0908 11
101.028 0.7963 8
102.045 0.6062 6
102.522 0.2035 2
103.024 0.7488 7
103.53 1.8498 18
104.033 1.3144 13
104.537 1.6102 16
105.038 0.2712 3
106.021 0.7731 8
107.029 0.6996 7
109.037 0.3452 3
109.527 0.2055 2
110.033 0.5947 6
111.021 0.2794 3
112.016 0.3339 3
112.525 0.772 8
113.031 0.8516 9
113.533 2.1494 21
114.036 1.703 17
114.538 0.2179 2
115.053 0.5057 5
116.024 1.4136 14
116.526 0.226 2
118.022 0.3496 3
118.524 0.2693 3
119.029 9.1644 92
119.531 2.132 21
120.036 0.7738 8
121.52 0.2216 2
123.019 0.2823 3
124.02 0.2791 3
125.023 0.8184 8
126.045 1.8697 19
127.035 11.7965 118
128.027 2.7171 27
128.527 0.837 8
129.032 4.5496 45
129.534 0.963 10
131.028 0.4668 5
132.036 0.5905 6
133.044 0.6158 6
134.025 0.3162 3
134.528 1.2556 13
135.029 0.3627 4
137.03 0.4038 4
138.031 1.0134 10
138.53 0.2879 3
139.048 1.3549 14
140.051 0.1813 2
143.025 0.3241 3
143.523 0.7065 7
144.029 1.3865 14
144.53 0.3648 4
145.027 0.5903 6
149.03 0.3452 3
150.044 1.9346 19
151.039 7.7655 78
152.062 5.1702 52
153.066 0.8569 9
153.526 0.2242 2
154.03 0.514 5
154.077 0.9506 9
156.03 0.1846 2
157.043 0.5854 6
158.035 0.4049 4
159.024 0.2194 2
161.025 0.165 2
162.031 0.3813 4
163.05 0.6328 6
164.047 0.4025 4
165.069 0.3808 4
168.035 0.3222 3
168.522 0.3485 3
169.026 1.6257 16
170.05 0.5285 5
174.044 0.3463 3
175.044 0.9197 9
176.062 7.0853 71
177.069 4.9498 49
177.206 0.3248 3
178.077 92.6095 925
178.687 0.3403 3
179.081 13.7317 137
179.685 0.2419 2
180.085 1.0044 10
180.694 0.1372 1
181.043 1.0882 11
181.186 0.1221 1
182.035 1.8747 19
183.06 1.668 17
184.064 0.2308 2
186.029 0.2643 3
187.047 0.6104 6
188.046 0.8796 9
189.069 1.7586 18
190.073 0.2993 3
193.03 0.4012 4
194.051 0.3774 4
195.046 0.2054 2
196.068 1.1441 11
197.073 0.2211 2
198.028 0.163 2
199.035 0.7114 7
200.025 3.3447 33
201.049 3.1531 31
202.054 0.4391 4
205.044 0.8106 8
206.047 1.0044 10
207.06 9.3574 93
208.067 3.6879 37
209.076 23.982 240
210.079 3.8018 38
211.083 0.2996 3
212.042 0.4523 5
213.034 0.583 6
214.057 0.5832 6
217.038 0.3007 3
218.05 0.5622 6
219.031 1.5763 16
220.067 1.3101 13
221.072 0.2899 3
223.036 0.2695 3
224.036 0.3245 3
225.05 3.1239 31
226.056 1.0367 10
227.066 28.3883 284
227.757 0.1239 1
228.074 58.5008 584
228.786 0.2393 2
229.078 8.8614 89
229.893 0.1322 1
230.08 0.6722 7
231.025 0.7169 7
232.044 0.4562 5
233.057 0.2224 2
236.043 0.6471 6
237.046 0.9492 9
238.059 14.6726 147
239.066 8.0533 80
240.071 1.6101 16
241.074 0.2045 2
243.041 0.4917 5
244.045 0.164 2
245.056 0.3456 3
246.065 4.5065 45
247.068 0.7177 7
248.026 0.6183 6
248.527 0.1961 2
249.048 0.3051 3
250.025 1.1271 11
251.044 0.5145 5
254.032 0.171 2
255.037 0.2174 2
256.049 4.2762 43
256.178 0.1551 2
257.057 6.9374 69
258.065 26.4847 265
259.069 5.3363 53
260.073 0.5384 5
261.033 0.2073 2
263.047 0.4506 5
264.055 0.1623 2
267.042 0.2918 3
268.046 0.1605 2
269.048 4.7344 47
270.059 0.9159 9
274.04 0.3823 4
275.047 0.4341 4
276.055 0.5464 5
277.063 2.861 29
278.071 20.6914 207
279.075 3.4573 35
280.076 0.3125 3
287.049 3.2882 33
288.056 5.8936 59
289.062 1.8129 18
290.066 0.271 3
296.063 0.3054 3
300.024 0.2506 3
301.034 0.1274 1
306.045 0.1968 2
307.056 2.3649 24
308.062 4.9388 49
309.066 0.8826 9
313.044 0.4389 4
319.019 1.0702 11
320.03 0.1673 2
326.054 0.2239 2
327.062 9.984 100
328.068 4.694 47
329.072 0.6558 7
330.064 0.1791 2
337.046 0.6997 7
338.053 1.1418 11
339.058 0.2718 3
346.059 2.537 25
347.067 55.6405 556
348.071 10.022 100
348.629 0.1601 2
349.074 0.8414 8
349.287 0.1168 1
350.057 0.1152 1
357.053 1.1261 11
358.059 1.5256 15
359.064 0.4105 4
367.034 0.1624 2
369.034 0.2988 3
376.05 0.1949 2
377.058 4.2791 43
378.066 8.2931 83
379.07 1.5194 15
380.073 0.1743 2
382.044 0.7789 8
383.046 0.1444 1
388.052 1.2003 12
389.055 0.2699 3
395.049 0.1675 2
396.055 0.4012 4
397.065 33.2153 332
398.068 6.4828 65
399.071 0.5467 5
407.047 0.1793 2
408.057 0.5573 6
409.06 0.1252 1
419.012 0.2246 2
427.055 0.2006 2
438.012 0.1443 1
457.046 0.6494 6
458.051 0.1625 2
477.053 1.2476 12
478.057 0.3986 4
488.028 0.1778 2
497.057 1.6631 17
498.062 0.3448 3
501.034 12.1087 121
502.038 2.5376 25
503.046 0.296 3
515.048 0.5326 5
516.056 100 999
517.06 21.736 217
518.063 2.5028 25
518.832 0.2822 3
519.685 0.2064 2
520.542 0.145 1
521.364 0.1199 1
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