ACCESSION: MSBNK-Antwerp_Univ-METOX_P100303_EF88
RECORD_TITLE: Folate; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+
DATE: 2021.12.07
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1003

CH$NAME: Folate
CH$NAME: CID 6037
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$SMILES: NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=CN=C2N1
CH$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$LINK: KEGG C00504
CH$LINK: PUBCHEM CID:6037
CH$LINK: INCHIKEY OVBPIULPVIDEAO-LBPRGKRZSA-N
CH$LINK: CHEMSPIDER 5815
CH$LINK: COMPTOX DTXSID0022519

AC$INSTRUMENT: Agilent 6530 QTOF
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-997
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.285 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 121.0508
MS$FOCUSED_ION: PRECURSOR_M/Z 442.147
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 65410
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0

PK$SPLASH: splash10-0002-0590000000-1d8da83a6c4c4a9a73d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0502 C3H7O+ 1 59.0491 17.39
  63.0192 H3N2O2+ 1 63.0189 5.47
  81.043 CH7NO3+ 2 81.042 11.45
  89.061 C4H9O2+ 1 89.0597 14.31
  102.0997 CH14N2O3+ 1 102.0999 -1.63
  102.1624 C2H20N3O+ 1 102.1601 22.62
  104.0455 C2H6N3O2+ 3 104.0455 0.47
  106.0422 C7H6O+ 2 106.0413 7.95
  108.0576 C7H8O+ 2 108.057 6.23
  108.1109 H16N2O4+ 3 108.1105 4.13
  111.0421 C4H5N3O+ 4 111.0427 -5.08
  120.0444 C7H6NO+ 3 120.0444 -0.31
  133.0525 C8H7NO+ 3 133.0522 2.18
  133.0928 H13N4O4+ 3 133.0931 -2.53
  148.0642 C8H8N2O+ 2 148.0631 7.47
  167.0083 C6H3N2O4+ 4 167.0087 -2.51
  176.0584 C9H8N2O2+ 6 176.058 2.08
  188.0255 C14H4O+ 5 188.0257 -0.75
  206.0956 C15H12N+ 6 206.0964 -3.91
  227.1023 C10H15N2O4+ 7 227.1026 -1.41
  238.0296 C17H4NO+ 7 238.0287 3.61
  241.1279 C8H15N7O2+ 8 241.1282 -1.11
  250.0938 C10H12N5O3+ 7 250.0935 1.16
  251.0735 C5H11N6O6+ 8 251.0735 0.19
  267.0949 C10H13N5O4+ 7 267.0962 -4.97
  293.0239 C18H3N3O2+ 7 293.022 6.63
  295.0932 C14H11N6O2+ 6 295.0938 -1.87
  297.0953 C12H15N3O6+ 8 297.0955 -0.83
  299.0831 C19H11N2O2+ 8 299.0815 5.33
  299.1462 C11H19N6O4+ 4 299.1462 0.01
  301.0097 C14HN6O3+ 5 301.0105 -2.39
  357.0753 C18H9N6O3+ 4 357.0731 6.15
  365.1105 C18H15N5O4+ 2 365.1119 -3.76
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  59.0502 65.6 13
  63.0192 16.8 3
  81.043 56 11
  89.061 125.6 26
  102.0997 146.3 30
  102.1624 13.2 2
  104.0455 51.1 10
  106.0422 290.1 60
  108.0576 211 44
  108.1109 40 8
  111.0421 12 2
  120.0444 1329.4 279
  133.0525 71 14
  133.0928 19 3
  148.0642 117.5 24
  167.0083 34.3 7
  176.0584 1002 210
  188.0255 8.2 1
  206.0956 20 4
  227.1023 10 2
  238.0296 11.6 2
  241.1279 52 10
  250.0938 65 13
  251.0735 49.6 10
  267.0949 39.1 8
  293.0239 23 4
  295.0932 4759.6 999
  297.0953 14.2 2
  299.0831 31.7 6
  299.1462 6.1 1
  301.0097 26.3 5
  357.0753 50.9 10
  365.1105 8.4 1
//