ACCESSION: MSBNK-LCSB-LU045254
RECORD_TITLE: Folic acid; LC-ESI-QFT; MS2; CE: 60; 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 2705
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2702
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 497838.5493164
MS$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$SPLASH: splash10-001i-1900000000-6aecea91659572d478c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
66.0098 C2N3- 1 66.0098 0.12
84.0456 C4H6NO- 1 84.0455 1.35
92.0506 C6H6N- 1 92.0506 0.2
102.0561 C4H8NO2- 2 102.0561 0.57
117.0458 C7H5N2- 1 117.0458 -0.49
119.0364 C5H3N4- 3 119.0363 0.6
128.0354 C5H6NO3- 2 128.0353 0.78
132.0442 C6H4N4- 3 132.0441 0.14
133.052 C6H5N4- 3 133.052 0.17
135.0565 C7H7N2O- 2 135.0564 0.58
136.0405 C7H6NO2- 2 136.0404 0.41
146.0456 C5H8NO4- 3 146.0459 -1.8
147.0564 C8H7N2O- 2 147.0564 0.14
162.0422 C6H4N5O- 3 162.0421 0.62
164.0341 C6H4N4O2- 4 164.034 0.96
175.05 C7H5N5O- 3 175.05 0.27
177.1034 C10H13N2O- 2 177.1033 0.08
203.0832 C11H11N2O2- 2 203.0826 3.05
207.0397 C7H5N5O3- 4 207.0398 -0.41
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
66.0098 7508.8 70
84.0456 4978.7 47
92.0506 26236.7 247
102.0561 7469.8 70
117.0458 4060.2 38
119.0364 8503.2 80
128.0354 7711.6 72
132.0442 105750.3 999
133.052 6201.2 58
135.0565 12745.6 120
136.0405 10415.6 98
146.0456 2345.2 22
147.0564 4517.2 42
162.0422 4659.8 44
164.0341 13041.3 123
175.05 45111.5 426
177.1034 7972.7 75
203.0832 1887.9 17
207.0397 13737.8 129
//
