MassBank Record: MSBNK-Keio_Univ-KO003445
ACCESSION: MSBNK-Keio_Univ-KO003445
RECORD_TITLE: 1-Methylnicotinamide; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M063
CH$NAME: 1-Methylnicotinamide
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C7H9N2O+
CH$EXACT_MASS: 137.07149
CH$SMILES: NC(=O)c(c1)c[n+1](C)cc1
CH$IUPAC: InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1
CH$LINK: CAS
3106-60-3
CH$LINK: CHEBI
16797
CH$LINK: KEGG
C02918
CH$LINK: NIKKAJI
J66.624F
CH$LINK: PUBCHEM
SID:5841
CH$LINK: INCHIKEY
LDHMAVIPBRSVRG-UHFFFAOYSA-O
CH$LINK: COMPTOX
DTXSID10185019
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 138
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-002f-9000000000-a17b3a63979577f6fa9e
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
39.100 84158.5 4
41.100 539604.5 26
42.200 460396.5 22
44.000 252475.5 12
45.100 24752.5 1
51.200 603961.0 29
52.100 297030.0 14
53.100 2861389.0 135
54.200 49505.0 2
56.300 24752.5 1
65.100 7346542.0 348
66.100 1584160.0 75
66.900 4693074.0 222
68.100 574258.0 27
68.900 14851.5 1
76.600 89109.0 4
77.100 1351486.5 64
78.000 19970317.0 945
79.100 9440603.5 447
80.200 2940597.0 139
82.100 113861.5 5
84.000 19802.0 1
84.800 19802.0 1
90.100 54455.5 3
91.200 84158.5 4
92.100 13787142.5 653
93.200 7272284.5 344
94.100 21103981.5 999
94.900 103960.5 5
96.100 1806932.5 86
103.200 79208.0 4
103.400 19802.0 1
106.300 247525.0 12
108.000 272277.5 13
109.100 99010.0 5
110.300 1282179.5 61
112.300 29703.0 1
118.200 49505.0 2
118.900 425743.0 20
120.800 39604.0 2
134.900 49505.0 2
137.200 1059407.0 50
//
system version 2.2.8-SNAPSHOT