MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006777
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006777
RECORD_TITLE: 1,1,1-TRIFLUORO-4-PHENYL-2,4-BUTANEDIONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA
CH$NAME: 1,1,1-TRIFLUORO-4-PHENYL-2,4-BUTANEDIONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H7F3O2
CH$EXACT_MASS: 216.03981
CH$SMILES: O=C(CC(=O)C(F)(F)F)c(c1)cccc1
CH$IUPAC: InChI=1S/C10H7F3O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-5H,6H2
CH$LINK: INCHIKEY
VVXLFFIFNVKFBD-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID2049268
AC$INSTRUMENT: HITACHI RMU-7M
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-014i-9510000000-4c1c830b0eb184475d49
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
27 2.21 22
39 6.19 62
41 2.14 21
43 2.2 22
50 10.62 106
51 27.65 277
52 3.1 31
59 1.47 15
62 2.06 21
63 4.5 45
65 6.71 67
69 99.99 999
70 3.1 31
73.5 3.32 33
74 4.35 44
75 3.83 38
76 3.69 37
77 54.42 544
78 7.08 71
79 1.47 15
89 3.32 33
90 2.36 24
91 6.12 61
103 3.24 32
105 56.19 562
119 1.47 15
120 3.61 36
121 2.14 21
139 2.14 21
147 75.15 752
148 7.37 74
149 1.55 16
215 5.09 51
216 40.78 408
217 11.06 111
//