MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005708
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005708
RECORD_TITLE: NICOTINIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA
CH$NAME: NICOTINIC ACID
CH$NAME: NIACIN
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H5NO2
CH$EXACT_MASS: 123.03203
CH$SMILES: OC(=O)c(c1)cncc1
CH$IUPAC: InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
CH$LINK: CAS
59-67-6
CH$LINK: INCHIKEY
PVNIIMVLHYAWGP-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID1020932
AC$INSTRUMENT: HITACHI M-80
AC$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$SPLASH: splash10-0kmi-7900000000-9e4efda763cce5ddfe57
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
26 2.78 28
27 2.12 21
28 3.2 32
29 0.75 8
37 1.78 18
38 2.75 28
39 4.67 47
40 1.13 11
41 0.74 7
42 0.44 4
44 0.52 5
45 5.61 56
48 0.45 5
49 3.83 38
50 18.53 185
51 28.92 289
52 11.24 112
53 4.11 41
66 0.9 9
67 1.01 10
68 0.7 7
75 1.88 19
76 2.6 26
77 17.45 175
78 38.77 388
79 3.58 36
80 0.3 3
94 1.09 11
95 0.68 7
105 46.9 469
106 27.44 274
107 1.88 19
122 0.29 3
123 99.99 999
124 13.98 140
125 1.11 11
//