MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009183
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009183
RECORD_TITLE: CIS-3-HEXENOIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SODA AROMATIC CO., LTD.
LICENSE: CC BY-NC-SA
CH$NAME: CIS-3-HEXENOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H10O2
CH$EXACT_MASS: 114.06808
CH$SMILES: CCC=CCC(O)=O
CH$IUPAC: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3-
CH$LINK: INCHIKEY
XXHDAWYDNSXJQM-ARJAWSKDSA-N
CH$LINK: COMPTOX
DTXSID20883579
AC$INSTRUMENT: HITACHI M-80B
AC$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$SPLASH: splash10-07dx-9000000000-1796c6f6412740199482
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
15 2.96 30
17 1.06 11
26 4.17 42
27 39.51 395
28 3.27 33
29 25.17 252
31 2.64 26
37 2.19 22
38 5.19 52
39 51.92 519
40 7.65 77
41 99.99 999
42 21.45 215
43 15.57 156
44 1.83 18
45 23.1 231
50 3.56 36
51 5.56 56
52 2.61 26
53 19.24 192
54 9.41 94
55 80.67 807
56 4.11 41
57 17.84 178
58 2.61 26
59 1.8 18
60 46.24 462
61 1.85 19
62 1.42 14
63 1.63 16
65 2.36 24
66 1.52 15
67 9.78 98
68 48.92 489
69 31.2 312
70 2.6 26
71 5.52 55
72 2.57 26
73 16.42 164
81 3.95 40
85 1.09 11
86 1.28 13
87 1.06 11
95 1.19 12
96 5 50
97 2.01 20
99 6.47 65
100 1.08 11
114 32.65 327
115 2.37 24
//