MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003044
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003044
RECORD_TITLE: 1,1-DICHLOROACETONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA
CH$NAME: 1,1-DICHLOROACETONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C3H4Cl2O
CH$EXACT_MASS: 125.96392
CH$SMILES: CC(=O)C(Cl)Cl
CH$IUPAC: InChI=1S/C3H4Cl2O/c1-2(6)3(4)5/h3H,1H3
CH$LINK: INCHIKEY
CSVFWMMPUJDVKH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID7021576
AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0006-9000000000-e57c15ad13860c60d209
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
25 0.5 5
26 2.3 23
27 7.5 75
28 0.13 1
29 0.9 9
35 0.5 5
36 1.1 11
37 0.08 1
38 0.8 8
39 0.7 7
40 0.3 3
41 0.06 1
42 2.1 21
43 99.99 999
44 2.1 21
45 0.02 0
47 1.1 11
48 1.7 17
49 1.1 11
50 0.06 1
51 0.2 2
53 0.1 1
55 0.1 1
60 0.02 0
61 0.4 4
62 0.4 4
63 2.2 22
64 0.02 0
65 0.6 6
76 0.7 7
78 0.2 2
82 0.01 0
83 2.6 26
84 0.2 2
85 1.7 17
87 0.03 0
91 1.3 13
92 0.2 2
93 0.4 4
94 0.01 0
126 0.4 4
128 0.3 3
//
system version 2.2.8-SNAPSHOT