MassBank Record: MSBNK-MSSJ-MSJ02432
ACCESSION: MSBNK-MSSJ-MSJ02432
RECORD_TITLE: 7-Methyl-1-(2,2,3,3,3-pentafluoropropyl)-1,2,3,4-tetrahydronaphtalene; GC-EI-TOF; MS; POSITIVE; 70 V
DATE: 2023.10.01
AUTHORS: Eiyu Imai and Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN, Japan
LICENSE: CC BY
COPYRIGHT: Eiyu Imai and Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN, Japan
PUBLICATION: Shintaro Kawamura and Mikiko Sodeoka; Angew. Chem. Int. Ed. 2016, 55, 8740–8743. DOI: 10.1002/anie.201604127.
COMMENT: Original ID of the mass spectral data is A201512-1603_kawamura4MB/kwmr1043_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 200 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 278.10939.
CH$NAME: 7-Methyl-1-(2,2,3,3,3-pentafluoropropyl)-1,2,3,4-tetrahydronaphtalene
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C14H15F5
CH$EXACT_MASS: 278.10939
CH$SMILES: FC(F)(F)C(F)(F)C[C@H]1CCCc2ccc(C)cc21
CH$IUPAC: InChI=1S/C14H15F5/c1-9-5-6-10-3-2-4-11(12(10)7-9)8-13(15,16)14(17,18)19/h5-7,11H,2-4,8H2,1H3/t11-/m1/s1
CH$LINK: INCHIKEY
XGHDAFMTCCZYKI-LLVKDONJSA-N
AC$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$CHROMATOGRAPHY: CARRIER_GAS He, flow rate 1.5 ml/min
AC$CHROMATOGRAPHY: COLUMN_NAME ZB-1MS 7HM-G011-11 sn:313446 (Agilent, Wilmington, USA) with the length 30.0 m, I.D. 0.32 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$CHROMATOGRAPHY: RETENTION_TIME 7.74 min
PK$SPLASH: splash10-0002-2910000000-eafeb1013c30d517159f
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
27.024 1.5774 16
28.006 1.278 13
28.031 0.3426 3
29.039 0.4936 5
31.99 0.5315 5
39.024 2.8981 29
40.031 0.2612 3
41.04 1.5738 16
50.016 0.5805 6
51.024 2.431 24
52.031 0.5974 6
53.04 1.6891 17
57.021 0.1748 2
57.528 0.66 7
58.032 0.3287 3
62.016 0.3308 3
63.024 1.7586 18
64.031 1.5478 15
64.535 0.3938 4
65.04 2.3001 23
67.055 0.4341 4
68.996 1.5842 16
70.032 0.6092 6
70.536 3.2052 32
71.039 3.462 35
71.543 2.826 28
72.047 1.4201 14
72.551 1.2887 13
75.024 0.5184 5
76.032 0.7043 7
77.039 3.5478 35
78.047 1.1921 12
79.055 1.018 10
83.035 0.1627 2
87.025 0.2269 2
89.039 0.9614 10
90.044 0.1973 2
91.055 6.2879 63
92.061 0.7414 7
95.019 0.1549 2
101.039 0.2878 3
102.047 0.9702 10
103.055 1.6901 17
104.062 0.6186 6
105.071 9.8583 98
105.154 0.1242 1
106.074 0.8022 8
109.046 0.2252 2
115.055 10.9861 110
115.137 0.1384 1
116.062 3.7287 37
117.071 6.394 64
118.078 14.3409 143
118.164 0.1724 2
118.992 0.2852 3
119.083 1.4264 14
126.047 0.3391 3
127.055 3.3002 33
128.063 12.5061 125
128.163 0.1556 2
129.07 12.4569 124
130.078 10.5332 105
130.166 0.1283 1
131.086 5.1046 51
132.09 0.4383 4
133.046 0.4458 4
139.055 0.5317 5
141.071 3.2704 33
142.078 1.7316 17
143.086 5.1761 52
144.093 2.5491 25
145.102 100 999
145.698 0.2808 3
146.054 0.9118 9
146.105 11.0232 110
146.563 0.173 2
147.06 0.4228 4
147.109 0.6015 6
151.038 0.2852 3
152.063 0.3079 3
153.07 0.2901 3
155.086 0.2986 3
157.101 0.3021 3
158.109 0.2325 2
159.062 0.3501 3
159.117 0.6973 7
161.077 0.5984 6
164.044 0.3309 3
165.053 0.3044 3
177.052 0.2587 3
181.083 1.964 20
217.064 0.6137 6
235.056 0.4616 5
237.071 0.4086 4
239.105 0.2566 3
249.07 0.3373 3
250.078 3.3059 33
251.081 0.3704 4
259.111 1.4297 14
263.086 6.4296 64
264.09 0.7839 8
277.102 1.6139 16
278.109 28.0509 280
279.113 3.8076 38
280.116 0.2655 3
//