MassBank Record: RP013401



 Folic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP013401
RECORD_TITLE: Folic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.22
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 134

CH$NAME: Folic acid CH$NAME: (2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C19H19N7O6 CH$EXACT_MASS: 441.1397 CH$SMILES: Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1 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$LINK: CHEBI 27470 CH$LINK: KEGG D00070 CH$LINK: PUBCHEM CID:6037 CH$LINK: INCHIKEY OVBPIULPVIDEAO-LBPRGKRZSA-N CH$LINK: CHEMSPIDER 5815
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 2.478 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 442.1468 MS$FOCUSED_ION: PRECURSOR_M/Z 442.147 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-0005-0090500000-8d76e8278cd982f2b7bb PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 58.1103 88 1 78.1271 76 1 98.0734 94 1 111.9872 74 1 157.1153 74 1 169.0872 94 1 186.0602 94 1 186.0856 74 1 205.0517 94 1 215.0759 92 1 217.9987 122 1 229.0469 92 1 237.0638 82 1 246.1543 86 1 251.9875 88 1 254.1091 80 1 261.0433 90 1 269.112 118 1 280.9803 80 1 293.086 170 2 295.0937 73514 999 296.0966 10980 149 297.0995 720 9 313.1045 2898 39 314.1068 510 6 318.0927 78 1 340.9993 80 1 345.1515 82 1 420.0026 86 1 424.135 88 1 440.1314 658 8 441.1348 262 3 442.1467 52470 713 444.1522 1230 16 //