MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009184
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009184
RECORD_TITLE: TRANS-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$NAME: TRANS-3-HEXENOIC ACID
CH$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$LINK: INCHIKEY
XXHDAWYDNSXJQM-ONEGZZNKSA-N
CH$LINK: COMPTOX
DTXSID10883700
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$SPLASH: splash10-07do-9000000000-8b13420b30c228556186
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
15 2.8 28
18 1.14 11
26 4.26 43
27 35.93 359
28 3.95 40
29 22 220
31 2.15 22
37 1.81 18
38 4.47 45
39 48.46 485
40 6.35 64
41 99.99 999
42 19.37 194
43 14.87 149
44 1.77 18
45 24.12 241
50 3.68 37
51 4.99 50
52 2.76 28
53 17.48 175
54 8.47 85
55 77.77 778
56 3.81 38
57 18.34 183
58 2.41 24
59 1.68 17
60 43.71 437
61 1.77 18
62 1.23 12
63 1.41 14
65 2.32 23
66 1.2 12
67 9.63 96
68 44.8 448
69 36.25 363
70 2.7 27
71 5.14 51
72 2.32 23
73 16.04 160
74 1.01 10
81 3.58 36
85 1.05 11
86 1.18 12
95 1.03 10
96 4.81 48
97 1.7 17
99 6.82 68
114 36.56 366
115 2.31 23
//