ACCESSION: MSBNK-RIKEN_ReSpect-PS003602
RECORD_TITLE: 5-Methyltetrahydrofolic acid disodium salt, Prefolic A, 5-Methyl-5,6,7,8-tetrahydropteroyl-L-glutamic acid disodium salt; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, M0132.
COMMENT: PRIMe compound in-house ID 36
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: 5-Methyltetrahydrofolic acid disodium salt
CH$NAME: Prefolic A
CH$NAME: 5-Methyl-5,6,7,8-tetrahydropteroyl-L-glutamic acid disodium salt
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C₂₀H₂₅N₇O₆
CH$EXACT_MASS: 459.463
CH$SMILES: CN1C(CNC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)
CH$LINK: CAS 134-35-0
CH$LINK: COMPTOX DTXSID4048278
CH$LINK: INCHIKEY ZNOVTXRBGFNYRX-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:135402010

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 459.44

PK$SPLASH: splash10-03di-0009000000-50cdb04be8dfdcd6f8fd
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
311.0 110666.0 999
//