MassBank Record: MSBNK-RIKEN_ReSpect-PS120601
ACCESSION: MSBNK-RIKEN_ReSpect-PS120601
RECORD_TITLE: Vitamin Be, PteGlu, Folate, Folbal, Folipac, Vitamin B11, Folvite, Folic acid ,approx, Folsan, Folicet, Folcidin, Foliamin, Folettes, Folsaure, Vitamin Bc, Millafol, Folacin, Acifolic, Folsav, Cytofol, Vitamin M, Incafolic, Mittafol, Pteroyl-L-glutamic acid, Foldine, Folacid; 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-Aldrich, F7876.
COMMENT: PRIMe compound in-house ID V0080
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$NAME: Vitamin Be
CH$NAME: PteGlu
CH$NAME: Folate
CH$NAME: Folbal
CH$NAME: Folipac
CH$NAME: Vitamin B11
CH$NAME: Folvite
CH$NAME: Folic acid ,approx
CH$NAME: Folsan
CH$NAME: Folicet
CH$NAME: Folcidin
CH$NAME: Foliamin
CH$NAME: Folettes
CH$NAME: Folsaure
CH$NAME: Vitamin Bc
CH$NAME: Millafol
CH$NAME: Folacin
CH$NAME: Acifolic
CH$NAME: Folsav
CH$NAME: Cytofol
CH$NAME: Vitamin M
CH$NAME: Incafolic
CH$NAME: Mittafol
CH$NAME: Pteroyl-L-glutamic acid
CH$NAME: Foldine
CH$NAME: Folacid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C19H19N7O6
CH$EXACT_MASS: 441.404
CH$SMILES: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N
CH$IUPAC: InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)
CH$LINK: CAS
59-30-3
CH$LINK: KEGG
C00504
CH$LINK: PUBCHEM
CID:6037
CH$LINK: INCHIKEY
OVBPIULPVIDEAO-UHFFFAOYSA-N
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 442.44
PK$SPLASH: splash10-0006-0000900000-6724569f4829ec587cfb
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
442.0 139617.0 999
//
