ACCESSION: PR100906
RECORD_TITLE: Folic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2011.05.06 (Created 2009.09.10)
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$NAME: Folic acid
CH$NAME: PteGlu
CH$NAME: Folate
CH$NAME: Vitamin M
CH$NAME: Pteroyl-L-glutamic acid
CH$NAME: Foldine
CH$NAME: Folettes
CH$NAME: Folicet
CH$NAME: Folsaure
CH$NAME: Folsav
CH$NAME: Millafol
CH$NAME: Acifolic
CH$NAME: Cytofol
CH$NAME: Folacid
CH$NAME: Folacin
CH$NAME: Folbal
CH$NAME: Folcidin
CH$NAME: Foliamin
CH$NAME: Folipac
CH$NAME: Folsan
CH$NAME: Folvite
CH$NAME: Incafolic
CH$NAME: Mittafol
CH$NAME: Vitamin B11
CH$NAME: Vitamin Bc
CH$NAME: Vitamin Be
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C19H19N7O6
CH$EXACT_MASS: 441.13968
CH$SMILES: OC(=O)CC[C@@H](C(O)=O)NC(=O)c(c1)ccc(NCc(c3)nc(C(=O)2)c(n3)N=C(N)N2)c1
CH$IUPAC: InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
CH$LINK: CAS 59-30-3
CH$LINK: CHEMSPIDER 5815
CH$LINK: KEGG C00504
CH$LINK: KNAPSACK C00001539
CH$LINK: PUBCHEM CID:6037
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$MASS_SPECTROMETRY: DATE 2008.07.29
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD 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 CH3CN(0.1%HCOOH) / H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 440.13188
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  132.0442 35.47 443
  175.0497 35.66 446
  195.8123 18.06 226
  197.8094 19.53 244
  199.8086 9.294 116
  311.0908 36.21 452
  396.1439 14.87 186
  440.1319 79.96 999
