MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009182
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009182
RECORD_TITLE: TRANS-2-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$NAME: TRANS-2-HEXENOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H10O2
CH$EXACT_MASS: 114.06808
CH$SMILES: CCCC=CC(O)=O
CH$IUPAC: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+
CH$LINK: INCHIKEY
NIONDZDPPYHYKY-SNAWJCMRSA-N
CH$LINK: COMPTOX
DTXSID60884601
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$SPLASH: splash10-0096-9000000000-800bed3e63b70dd66688
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
15 2.89 29
18 1.03 10
26 5.72 57
27 45.76 458
28 3.54 35
29 39.66 397
30 1.09 11
31 3.49 35
37 2.25 23
38 6.36 64
39 55.89 559
40 13.97 140
41 58.57 586
42 63.4 634
43 19.37 194
44 2.17 22
45 18.96 190
50 2.97 30
51 4.62 46
52 1.94 19
53 11.05 111
54 4.01 40
55 37.83 378
56 4.38 44
57 8.59 86
58 3.58 36
59 6.57 66
60 14.82 148
61 1.32 13
62 1.05 11
63 1.31 13
65 1.91 19
66 1.51 15
67 6.05 61
68 32.9 329
69 15.41 154
70 1.67 17
71 5.22 52
72 1.22 12
73 99.99 999
74 3.13 31
81 7.84 78
85 2.21 22
86 4.64 46
87 1.01 10
95 1.53 15
96 4.65 47
97 3.05 31
99 26.79 268
100 1.75 18
114 17.73 177
115 1.42 14
//
system version 2.2.8-SNAPSHOT