ACCESSION: MSBNK-Antwerp_Univ-METOX_P100302_F638
RECORD_TITLE: Folate; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-976
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.288 min
AC$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 70020
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$SPLASH: splash10-0002-0190000000-608e426eb522515f5daa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0717 CH9N2O+ 1 65.0709 11.75
  106.0334 H4N5O2+ 1 106.036 -24.25
  117.0879 C2H9N6+ 3 117.0883 -3.83
  120.045 C7H6NO+ 2 120.0444 5.16
  120.1101 CH16N2O4+ 2 120.1105 -3.12
  121.0422 C6H5N2O+ 1 121.0396 20.86
  153.1274 C10H17O+ 2 153.1274 0.17
  176.0545 C4H8N4O4+ 5 176.054 3.01
  177.1375 C11H17N2+ 4 177.1386 -6.24
  211.0777 C3H11N6O5+ 7 211.0785 -3.87
  228.9997 C9HN4O4+ 4 228.9992 2.26
  252.136 C14H20O4+ 8 252.1356 1.65
  259.0848 C15H9N5+ 8 259.0852 -1.9
  290.0339 C17H2N6+ 8 290.0335 1.13
  295.0998 C19H11N4+ 9 295.0978 6.63
  296.0965 C11H14N5O5+ 7 296.0989 -8.12
  297.043 C19H7NO3+ 8 297.042 3.26
  298.1608 C11H20N7O3+ 4 298.1622 -4.7
  299.0383 C11H5N7O4+ 8 299.0398 -4.98
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  65.0717 19 2
  106.0334 38 5
  117.0879 71.3 10
  120.045 361.8 54
  120.1101 30 4
  121.0422 56.1 8
  153.1274 11 1
  176.0545 280.3 41
  177.1375 20.3 3
  211.0777 21.1 3
  228.9997 9 1
  252.136 13 1
  259.0848 49 7
  290.0339 64.4 9
  295.0998 6688.2 999
  296.0965 337.6 50
  297.043 31.1 4
  298.1608 33.6 5
  299.0383 12.1 1
//