MassBank Record: MSBNK-RIKEN-PR100512
ACCESSION: MSBNK-RIKEN-PR100512
RECORD_TITLE: Pyridoxamine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.
CH$NAME: Pyridoxamine
CH$NAME: Pyridoxylamine
CH$NAME: 4-(Aminomethyl)-5-hydroxy-6-methyl-3-pyridinemethanol
CH$COMPOUND_CLASS: Thiamine
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: CHEMSPIDER
1023
CH$LINK: KEGG
C00534
CH$LINK: KNAPSACK
C00007504
CH$LINK: PUBCHEM
CID:1052
CH$LINK: INCHIKEY
NHZMQXZHNVQTQA-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID6046929
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 167.08207
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-01b9-0900000000-f0cc74a9651686c1610c
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
107.0363 5.022 70
108.0441 20.38 283
121.0527 24.82 344
122.0598 23.67 329
135.0582 6.073 84
137.0712 17.19 239
138.0560 9.121 127
147.0544 7.951 110
150.0559 13.1 182
151.0086 4.467 62
166.8352 17.6 244
167.0821 71.98 999
//