MassBank Record: MSBNK-Keio_Univ-KO000232
ACCESSION: MSBNK-Keio_Univ-KO000232
RECORD_TITLE: L-Anserine; LC-ESI-QQ; MS2; CE:50 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 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 239
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-9100000000-ba9e7059390379c35b34
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
41.200 118812.0 16
42.200 1376239.0 183
53.900 34653.5 5
57.400 59406.0 8
58.200 7514859.0 999
62.100 19802.0 3
67.000 34653.5 5
70.000 227723.0 30
72.100 732674.0 97
74.800 118812.0 16
76.400 44554.5 6
78.900 29703.0 4
80.100 44554.5 6
81.100 371287.5 49
86.800 39604.0 5
90.100 19802.0 3
93.000 24752.5 3
95.000 39604.0 5
104.900 64356.5 9
107.400 480198.5 64
117.300 39604.0 5
131.900 103960.5 14
133.000 59406.0 8
148.900 19802.0 3
149.200 14851.5 2
151.200 450495.5 60
168.100 207921.0 28
190.200 29703.0 4
//
system version 2.2.8-SNAPSHOT