MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010376
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010376
RECORD_TITLE: (ALPHA,ALPHA,ALPHA-TRIFLUORO-META-TOLYL)ACETIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA
CH$NAME: (ALPHA,ALPHA,ALPHA-TRIFLUORO-META-TOLYL)ACETIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H7F3O2
CH$EXACT_MASS: 204.03981
CH$SMILES: OC(=O)Cc(c1)cc(cc1)C(F)(F)F
CH$IUPAC: InChI=1S/C9H7F3O2/c10-9(11,12)7-3-1-2-6(4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
CH$LINK: INCHIKEY
BLXXCCIBGGBDHI-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8059849
AC$INSTRUMENT: HITACHI RMU-6M
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0a4i-9600000000-30b67ac8d66c80ba8d08
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
40 2.8 28
41 9.6 96
42 8.7 87
43 4.77 48
44 9.6 96
45 13.3 133
55 16.9 169
56 1.93 19
57 24.1 241
58 19.8 198
59 6.3 63
60 2.24 22
67 4.1 41
68 4.4 44
69 14.5 145
70 1.16 12
71 18.6 186
72 3.6 36
73 8.8 88
74 0.36 4
81 5.9 59
82 5.5 55
83 6.8 68
84 0.75 8
85 12 120
86 2.4 24
91 41.7 417
92 0.42 4
95 5.3 53
96 3.6 36
97 6.3 63
98 0.36 4
99 6.3 63
100 2.4 24
108 1.7 17
109 1.2 12
110 3.4 34
111 3.6 36
112 2.3 23
113 0.27 3
119 3.6 36
121 2.9 29
125 2.3 23
135 0.29 3
140 8.2 82
141 3.6 36
149 7.2 72
158 0.22 2
159 99.99 999
160 31.3 313
161 2.7 27
181 0.31 3
182 1 10
185 3.1 31
186 1.4 14
204 5.3 53
205 6.3 63
//
system version 2.2.6-SNAPSHOT