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MassBank Record: BML01002

Folic acid; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML01002
RECORD_TITLE: Folic acid; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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$FOCUSED_ION: BASE_PEAK 175
MS$FOCUSED_ION: PRECURSOR_M/Z 440.1324
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0059-0912000000-70a60ea9d938717836b0
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  102.0533 76 67
  104.0229 22 19
  119.0386 51 45
  128.0344 152 134
  131.0328 25 22
  132.0434 805 707
  133.0268 32 28
  133.0465 48 42
  135.0578 99 87
  136.0375 217 191
  136.045 37 33
  146.0457 56 49
  147.0506 56 49
  148.0659 51 45
  149.0304 28 25
  149.086 23 20
  157.0392 26 23
  159.0916 29 25
  161.0259 33 29
  161.0719 27 24
  162.0412 173 152
  174.0424 120 105
  175.0477 1137 999
  175.0719 29 25
  175.0941 87 76
  175.1109 23 20
  175.1738 22 19
  175.5728 22 19
  176.0588 82 72
  177.1015 154 135
  177.1215 29 25
  198.065 24 21
  203.0817 129 113
  205.4107 39 34
  219.6079 20 18
  221.0938 132 116
  224.0932 43 38
  265.078 47 41
  266.0936 23 20
  267.0919 38 33
  267.1171 36 32
  268.0816 61 54
  268.1048 23 20
  274.0566 24 21
  282.0893 21 18
  293.0621 35 31
  293.0788 62 54
  298.2027 30 26
  308.1121 22 19
  309.1382 46 40
  310.11 21 18
  311.0896 217 191
  326.1163 20 18
  335.1302 75 66
  336.1401 20 18
  352.1607 45 40
  353.1367 111 98
  378.125 104 91
  378.1623 23 20
  396.1343 150 132
  396.1677 22 19
  414.5283 20 18
  438.5249 24 21
//

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