MassBank Record: RP013403



 Folic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP013403
RECORD_TITLE: Folic acid; LC-ESI-QTOF; MS2; CE: 40; 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 40 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: splash10-0002-0290000000-21a564ebb37b78c6bb21 PK$NUM_PEAK: 80 PK$PEAK: m/z int. rel.int. 85.0281 74 1 97.0515 64 1 106.0001 84 1 106.0648 76 1 107.0668 68 1 108.0551 394 6 110.0468 76 1 120.0441 3212 53 121.0476 160 2 121.1065 62 1 123.9884 76 1 124.0155 72 1 126.15 62 1 132.0654 76 1 143.0338 66 1 143.0722 90 1 148.0617 190 3 148.1529 80 1 149.105 64 1 154.0623 64 1 158.1511 106 1 163.0677 148 2 165.0544 66 1 165.0631 66 1 166.0197 66 1 172.0328 68 1 176.0564 15736 259 177.0193 76 1 177.0289 78 1 177.06 1210 19 179.0817 94 1 182.0263 66 1 185.0479 64 1 190.0354 66 1 193.1574 70 1 197.0358 66 1 197.079 62 1 206.1114 64 1 209.1115 66 1 210.1767 62 1 216.017 62 1 229.1532 70 1 233.052 70 1 235.0418 64 1 236.1135 74 1 248.0283 62 1 248.1444 84 1 250.073 160 2 250.1385 80 1 251.0723 62 1 252.0834 94 1 253.0903 66 1 254.0167 80 1 260.0828 102 1 263.1168 100 1 264.1539 90 1 265.0826 132 2 266.0897 86 1 267.0982 150 2 267.1101 76 1 276.0865 82 1 280.094 86 1 280.1392 80 1 281.1204 90 1 285.9878 78 1 290.0636 62 1 290.0964 72 1 293.0781 912 15 293.1035 68 1 294.0781 82 1 295.0937 60520 999 296.0965 9806 161 297.0519 72 1 297.0809 134 2 297.1003 530 8 297.1293 86 1 311.087 124 2 313.1045 4590 75 314.1095 682 11 355.1488 120 1 //