ACCESSION: MSBNK-LCSB-LU045253
RECORD_TITLE: Folic acid; LC-ESI-QFT; MS2; CE: 45; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 452
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 2726
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2724
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Folic acid
CH$NAME: (2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₁₉N₇O₆
CH$EXACT_MASS: 441.1397
CH$SMILES: NC1=NC(=O)C2=C(N1)N=CC(CNC1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=N2
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 D00070
CH$LINK: PUBCHEM CID:6037
CH$LINK: INCHIKEY OVBPIULPVIDEAO-LBPRGKRZSA-N
CH$LINK: CHEMSPIDER 5815

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.004 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 116.9285
MS$FOCUSED_ION: PRECURSOR_M/Z 440.1324
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 575069.996582
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 2.99.2

PK$SPLASH: splash10-004i-0921000000-8f523118b95ccbfd206f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0455 C4H6NO- 1 84.0455 0.71
  92.0506 C6H6N- 1 92.0506 -0.14
  102.0559 C4H8NO2- 2 102.0561 -1.37
  119.0361 C5H3N4- 3 119.0363 -1.51
  128.0354 C5H6NO3- 2 128.0353 0.31
  132.0442 C6H4N4- 3 132.0441 0.37
  135.0566 C7H7N2O- 2 135.0564 1.71
  136.0405 C7H6NO2- 2 136.0404 0.41
  146.0459 C5H8NO4- 3 146.0459 -0.13
  147.0563 C8H7N2O- 2 147.0564 -0.8
  162.0422 C6H4N5O- 3 162.0421 0.33
  164.0337 C6H4N4O2- 5 164.034 -1.55
  174.042 C7H4N5O- 4 174.0421 -0.98
  175.05 C7H5N5O- 3 175.05 0.18
  176.0577 C7H6N5O- 4 176.0578 -0.67
  177.1034 C10H13N2O- 2 177.1033 0.43
  203.0828 C11H11N2O2- 3 203.0826 1.17
  207.0398 C7H5N5O3- 4 207.0398 0.18
  221.0935 C11H13N2O3- 4 221.0932 1.39
  267.1001 C13H11N6O- 5 267.1 0.5
  268.0839 C13H10N5O2- 5 268.084 -0.21
  293.079 C14H9N6O2- 6 293.0792 -0.76
  309.1475 C16H17N6O- 1 309.1469 1.85
  310.1059 C14H12N7O2- 6 310.1058 0.36
  311.09 C14H11N6O3- 6 311.0898 0.73
  334.1428 C17H16N7O- 3 334.1422 1.88
  353.1363 C17H17N6O3- 1 353.1368 -1.18
  378.1309 C18H16N7O3- 2 378.132 -3.04
  396.1432 C18H18N7O4- 1 396.1426 1.64
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  84.0455 3546.4 34
  92.0506 11239.7 110
  102.0559 7457.7 73
  119.0361 7311 72
  128.0354 20102.2 198
  132.0442 48902.3 482
  135.0566 15330.3 151
  136.0405 16098.8 158
  146.0459 7366.3 72
  147.0563 6001.3 59
  162.0422 9334 92
  164.0337 5312.2 52
  174.042 5166.2 50
  175.05 101296.2 999
  176.0577 7410.6 73
  177.1034 15163.4 149
  203.0828 10414.2 102
  207.0398 33301.2 328
  221.0935 18277.8 180
  267.1001 5929 58
  268.0839 4671.3 46
  293.079 8197.3 80
  309.1475 2640.6 26
  310.1059 2821.2 27
  311.09 24044.3 237
  334.1428 2054.4 20
  353.1363 6694.3 66
  378.1309 6839.5 67
  396.1432 3128.8 30
//