MassBank Record: RP013413



 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: RP013413
RECORD_TITLE: Folic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M-H]-
DATE: 2017.11.29
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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 2.476 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 440.1306 MS$FOCUSED_ION: PRECURSOR_M/Z 440.1324 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: splash10-01t9-0439000000-0fdf9ceabf330abfe7de PK$NUM_PEAK: 65 PK$PEAK: m/z int. rel.int. 90.0076 34 10 92.0486 124 37 102.0544 104 31 119.0376 32 9 124.0401 44 13 128.038 30 9 148.0651 50 15 148.087 30 9 151.0368 34 10 160.1082 34 10 162.0472 102 31 168.0536 28 8 174.0469 64 19 175.0544 2604 795 176.0608 310 94 177.1061 168 51 181.1517 38 11 198.059 28 8 203.0863 138 42 207.0454 144 43 220.0901 102 31 221.0983 662 202 222.0861 90 27 222.1013 54 16 224.0968 76 23 225.0543 42 12 225.1042 36 10 226.0662 28 8 237.0946 28 8 250.0771 70 21 253.1131 32 9 265.0888 64 19 266.0956 42 12 267.1048 222 67 268.0897 112 34 268.1124 28 8 280.1142 30 9 282.0986 36 10 284.1052 56 17 289.0987 36 10 292.1006 78 23 293.0833 578 176 294.0956 32 9 303.9754 32 9 308.1236 48 14 309.1071 28 8 310.1103 96 29 310.1316 32 9 311.0937 3270 999 312.0966 278 84 326.1291 130 39 327.1336 46 14 334.145 108 32 335.1303 358 109 336.1287 50 15 337.1302 42 12 350.0178 30 9 353.1395 676 206 354.1452 126 38 378.133 862 263 379.1321 52 15 386.0656 28 8 396.1425 1460 446 422.1186 42 12 440.1321 96 29 //