ACCESSION: MSBNK-LCSB-LU045255
RECORD_TITLE: Folic acid; LC-ESI-QFT; MS2; CE: 75; 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 2742
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2740
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 621291.9033203
MS$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$SPLASH: splash10-001i-3900000000-4d5187e4336ce6be5eb7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0146 C3HN2- 1 65.0145 1.85
66.0098 C2N3- 1 66.0098 0.35
84.0455 C4H6NO- 1 84.0455 0.17
92.0507 C6H6N- 1 92.0506 0.86
102.056 C4H8NO2- 2 102.0561 -0.55
105.0332 C5H3N3- 2 105.0332 -0.28
117.046 C7H5N2- 1 117.0458 1.6
119.0363 C5H3N4- 3 119.0363 0.15
128.0355 C5H6NO3- 2 128.0353 1.62
132.0442 C6H4N4- 3 132.0441 0.26
133.0521 C6H5N4- 3 133.052 1.09
136.0406 C7H6NO2- 2 136.0404 1.65
147.0567 C8H7N2O- 2 147.0564 1.8
164.0339 C6H4N4O2- 4 164.034 -0.25
175.05 C7H5N5O- 3 175.05 0.18
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
65.0146 2111.9 24
66.0098 27417.4 324
84.0455 2828.5 33
92.0507 26554 314
102.056 8687.1 102
105.0332 5890.3 69
117.046 4169.5 49
119.0363 6276 74
128.0355 3515.1 41
132.0442 84461.6 999
133.0521 4091.9 48
136.0406 2598.3 30
147.0567 2025.1 23
164.0339 11120.5 131
175.05 7822.5 92
//
