ACCESSION: MSBNK-BGC_Munich-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$NAME: Vitamin B11
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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
//