ACCESSION: MSBNK-LCSB-LU045252
RECORD_TITLE: Folic acid; LC-ESI-QFT; MS2; CE: 30; 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 2724
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2722
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 517368.5371094
MS$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$SPLASH: splash10-03fv-0229100000-74c95f3740969376bcc2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
128.0353 C5H6NO3- 2 128.0353 -0.05
132.0444 C6H4N4- 3 132.0441 2.22
136.0403 C7H6NO2- 2 136.0404 -0.48
146.0459 C5H8NO4- 3 146.0459 -0.13
162.042 C6H4N5O- 3 162.0421 -1.08
174.0423 C7H4N5O- 3 174.0421 1.04
175.05 C7H5N5O- 3 175.05 0.27
176.0577 C7H6N5O- 4 176.0578 -0.5
177.1036 C10H13N2O- 2 177.1033 1.37
203.0827 C11H11N2O2- 3 203.0826 0.57
207.0394 C7H5N5O3- 4 207.0398 -1.96
221.0936 C11H13N2O3- 4 221.0932 1.8
267.0998 C13H11N6O- 5 267.1 -0.64
268.0844 C13H10N5O2- 5 268.084 1.38
293.0795 C14H9N6O2- 6 293.0792 0.69
309.1463 C16H17N6O- 1 309.1469 -2.2
310.1065 C14H12N7O2- 6 310.1058 2.13
311.0899 C14H11N6O3- 6 311.0898 0.44
334.1423 C17H16N7O- 3 334.1422 0.42
353.137 C17H17N6O3- 1 353.1368 0.54
378.132 C18H16N7O3- 2 378.132 0.1
396.1424 C18H18N7O4- 1 396.1426 -0.36
422.1219 C19H16N7O5- 1 422.1218 0.08
440.1325 C19H18N7O6- 1 440.1324 0.15
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
128.0353 23562 173
132.0444 3521.2 25
136.0403 3809.7 27
146.0459 6068.6 44
162.042 5679.3 41
174.0423 3923.3 28
175.05 25626.1 188
176.0577 6327.9 46
177.1036 2285.3 16
203.0827 2359.6 17
207.0394 9612.2 70
221.0936 10230.6 75
267.0998 7286.2 53
268.0844 6139.8 45
293.0795 29607.2 217
309.1463 2079.9 15
310.1065 3400.3 24
311.0899 135987.6 999
334.1423 5283.9 38
353.137 16878.4 123
378.132 25556.6 187
396.1424 87725.2 644
422.1219 12360.7 90
440.1325 41334.9 303
//
