ACCESSION: MSBNK-BGC_Munich-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$NAME: Vitamin B11
CH$NAME: Vitamin B9
CH$NAME: Vitamin M
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₉H₁₉N₇O₆
CH$EXACT_MASS: 441.139681
CH$SMILES: C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
CH$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)/t12-/m0/s1
CH$LINK: CAS 59-30-3
CH$LINK: CHEBI 27470
CH$LINK: CHEMSPIDER 5815
CH$LINK: COMPTOX DTXSID0022519
CH$LINK: INCHIKEY OVBPIULPVIDEAO-LBPRGKRZSA-N
CH$LINK: KEGG C00504
CH$LINK: KNAPSACK C00001539
CH$LINK: PUBCHEM CID:135398658

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
//