MassBank Record: MSBNK-MSSJ-MSJ02416
ACCESSION: MSBNK-MSSJ-MSJ02416
RECORD_TITLE: (E)-4-(1,1,1,4,4,4-hexafluorobuten-2-yl)benzaldehyde; 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/TT38_FC90-93_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$NAME: (E)-4-(1,1,1,4,4,4-hexafluorobuten-2-yl)benzaldehyde
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C11H6F6O
CH$EXACT_MASS: 268.032284
CH$SMILES: O=Cc1ccc(cc1)\C(=C/C(F)(F)F)C(F)(F)F
CH$IUPAC: InChI=1S/C11H6F6O/c12-10(13,14)5-9(11(15,16)17)8-3-1-7(6-18)2-4-8/h1-6H/b9-5+
CH$LINK: INCHIKEY
CGLSSAHRYIWBFD-WEVVVXLNSA-N
AC$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
//
system version 2.2.8-SNAPSHOT