MassBank Record: MSBNK-Keio_Univ-KO000231
ACCESSION: MSBNK-Keio_Univ-KO000231
RECORD_TITLE: L-Anserine; 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 A140
CH$NAME: Anserine
CH$NAME: beta-Alanyl-N(pi)-methyl-L-histidine
CH$NAME: L-Anserine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H16N4O3
CH$EXACT_MASS: 240.12224
CH$SMILES: NCCC(=O)N[C@H](C(O)=O)Cc(c1)n(C)cn1
CH$IUPAC: InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
CH$LINK: CAS
584-85-0
CH$LINK: CHEBI
18323
CH$LINK: KEGG
C01262
CH$LINK: NIKKAJI
J28.566H
CH$LINK: PUBCHEM
SID:4481
CH$LINK: INCHIKEY
MYYIAHXIVFADCU-QMMMGPOBSA-N
CH$LINK: COMPTOX
DTXSID30973950
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 239
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-9500000000-91673df79b5fb9e1373b
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
42.100 737624.5 53
45.000 24752.5 2
58.200 13836647.5 999
61.800 14851.5 1
70.000 623763.0 45
72.200 1262377.5 91
75.100 99010.0 7
79.300 34653.5 3
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84.200 29703.0 2
87.100 712872.0 51
91.100 49505.0 4
92.800 14851.5 1
95.400 381188.5 28
99.300 24752.5 2
106.300 24752.5 2
107.100 1707922.5 123
110.500 44554.5 3
116.000 24752.5 2
116.800 29703.0 2
119.900 14851.5 1
122.200 99010.0 7
132.100 470297.5 34
133.100 163366.5 12
137.100 128713.0 9
144.800 19802.0 1
149.100 89109.0 6
150.000 153465.5 11
151.200 3648518.5 263
166.200 158416.0 11
168.200 4029707.0 291
205.400 54455.5 4
206.200 183168.5 13
207.000 29703.0 2
222.700 49505.0 4
238.900 14851.5 1
//