MassBank Record: MSBNK-Keio_Univ-KO001728
ACCESSION: MSBNK-Keio_Univ-KO001728
RECORD_TITLE: Pyridoxamine; 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 P116
CH$NAME: Pyridoxamine
CH$NAME: PM
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H12N2O2
CH$EXACT_MASS: 168.08988
CH$SMILES: OCc(c1)c(CN)c(O)c(C)n1
CH$IUPAC: InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
CH$LINK: CAS
85-87-0
CH$LINK: CHEBI
16410
CH$LINK: CHEMPDB PXM
CH$LINK: KEGG
C00534
CH$LINK: NIKKAJI
J3.891A
CH$LINK: PUBCHEM
SID:3816
CH$LINK: INCHIKEY
NHZMQXZHNVQTQA-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID6046929
AC$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$FOCUSED_ION: PRECURSOR_M/Z 167
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-05fr-0900000000-fe3f1f78fad714162a1c
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
41.200 29703.0 11
45.300 59406.0 23
59.400 163366.5 62
64.600 29703.0 11
72.800 34653.5 13
78.700 79208.0 30
79.800 257426.0 98
83.100 34653.5 13
89.100 39604.0 15
91.900 118812.0 45
93.000 59406.0 23
94.400 94059.5 36
94.600 24752.5 9
104.100 69307.0 26
106.000 29703.0 11
106.900 425743.0 161
107.300 608911.5 231
108.000 2133665.5 809
119.000 34653.5 13
119.300 39604.0 15
121.000 2633666.0 999
121.900 1599011.5 607
132.500 128713.0 49
133.000 316832.0 120
133.900 24752.5 9
135.400 148515.0 56
136.200 64356.5 24
137.200 69307.0 26
145.900 74257.5 28
147.200 495050.0 188
150.100 663367.0 252
//