ACCESSION: MSBNK-Washington_State_Univ-BML00994
RECORD_TITLE: Folic acid; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.543

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
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$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.998
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 440
MS$FOCUSED_ION: PRECURSOR_M/Z 440.1324
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-01ox-0119800000-49d6b665b0280321c97b
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  103.4112 24 14
  119.0373 42 25
  128.0353 72 43
  128.0504 23 14
  132.0559 33 20
  146.0434 40 24
  148.0662 33 20
  174.0374 25 15
  175.0523 80 48
  175.0855 26 16
  177.5903 21 13
  203.0848 56 34
  221.0938 24 14
  262.7029 21 13
  265.0877 46 28
  268.0817 30 18
  293.0798 165 99
  293.1023 39 23
  311.0903 1242 747
  311.1394 48 29
  334.146 66 40
  334.1996 32 19
  335.1203 38 23
  352.1573 79 48
  353.1327 103 62
  378.1245 60 36
  379.1122 58 35
  394.1554 20 12
  396.142 299 180
  397.1227 62 37
  422.1213 269 162
  440.1297 1660 999
//