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MassBank Record: MSBNK-RIKEN_ReSpect-PS120601

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

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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
//

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