ACCESSION: MSBNK-LCSB-LU036153
RECORD_TITLE: CP-671305; 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 361
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4428
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4426
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: CP-671305
CH$NAME: (2R)-2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H19FN2O7
CH$EXACT_MASS: 454.1176
CH$SMILES: C[C@@H](OC1=CC=C(CNC(=O)C2=CC=CN=C2OC2=CC=C3OCOC3=C2)C(F)=C1)C(O)=O
CH$IUPAC: InChI=1S/C23H19FN2O7/c1-13(23(28)29)32-15-5-4-14(18(24)9-15)11-26-21(27)17-3-2-8-25-22(17)33-16-6-7-19-20(10-16)31-12-30-19/h2-10,13H,11-12H2,1H3,(H,26,27)(H,28,29)/t13-/m1/s1
CH$LINK: PUBCHEM
CID:9955578
CH$LINK: INCHIKEY
CNIGFESSDPOCKS-CYBMUJFWSA-N
CH$LINK: CHEMSPIDER
8131188
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 16.733 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 316.055
MS$FOCUSED_ION: PRECURSOR_M/Z 453.1104
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12549740.62793
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: splash10-06vi-1490000000-2c1812a3cb120882af64
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.9986 C3NO- 1 65.9985 1.24
66.0349 C4H4N- 1 66.0349 0.29
68.0142 C3H2NO- 1 68.0142 -0.06
71.0138 C3H3O2- 1 71.0139 -0.61
78.0349 C5H4N- 2 78.0349 0.11
81.0219 C4H3NO- 2 81.022 -0.79
91.0302 C5H3N2- 2 91.0302 -0.06
92.0143 C5H2NO- 2 92.0142 0.75
93.0346 C6H5O- 2 93.0346 -0.32
94.0298 C5H4NO- 2 94.0298 -0.16
106.0297 C6H4NO- 3 106.0298 -0.83
107.0376 C6H5NO- 3 107.0377 -0.23
108.0455 C6H6NO- 3 108.0455 -0.27
109.0167 C5H3NO2- 2 109.0169 -1.98
109.0293 C6H5O2- 2 109.0295 -1.72
117.0458 C7H5N2- 3 117.0458 -0.47
118.0298 C7H4NO- 3 118.0298 -0.38
119.0249 C6H3N2O- 3 119.0251 -1.54
120.009 C6H2NO2- 3 120.0091 -0.94
122.0246 C6H4NO2- 3 122.0248 -1.11
134.0247 C7H4NO2- 3 134.0248 -0.15
135.0325 C7H5NO2- 3 135.0326 -0.46
136.0403 C7H6NO2- 3 136.0404 -0.54
137.0352 C6H5N2O2- 3 137.0357 -3.06
146.0247 C8H4NO2- 3 146.0248 -0.22
152.0352 C7H6NO3- 3 152.0353 -0.55
155.0614 C10H7N2- 3 155.0615 -0.65
158.0609 C10H8NO- 3 158.0611 -1.22
162.0197 C8H4NO3- 3 162.0197 0.11
170.0485 C10H6N2O- 3 170.0486 -0.49
183.0563 C11H7N2O- 4 183.0564 -0.32
184.0404 C11H6NO2- 4 184.0404 -0.1
184.0643 C11H8N2O- 3 184.0642 0.53
185.072 C11H9N2O- 4 185.072 -0.28
186.0565 C11H8NO2- 3 186.0561 2.47
195.0561 C12H7N2O- 4 195.0564 -1.3
199.0514 C11H7N2O2- 4 199.0513 0.29
210.0434 C12H6N2O2- 4 210.0435 -0.25
211.0512 C12H7N2O2- 4 211.0513 -0.31
213.067 C12H9N2O2- 4 213.067 0.15
227.0463 C12H7N2O3- 4 227.0462 0.58
228.0541 C12H8N2O3- 4 228.054 0.05
229.0617 C12H9N2O3- 4 229.0619 -0.74
239.0462 C13H7N2O3- 4 239.0462 0
243.0405 C12H7N2O4- 3 243.0411 -2.76
255.0417 C10H8FN2O5- 4 255.0423 -2.23
255.0776 C14H11N2O3- 4 255.0775 0.24
256.0494 C13H8N2O4- 4 256.049 1.71
257.0568 C13H9N2O4- 3 257.0568 0
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
65.9986 2456 1
66.0349 8238.3 4
68.0142 3017.2 1
71.0138 27491.8 14
78.0349 7619.8 3
81.0219 15826.4 8
91.0302 9700.9 5
92.0143 10446.9 5
93.0346 2904.5 1
94.0298 679773.3 356
106.0297 21748.2 11
107.0376 171149.7 89
108.0455 426081.8 223
109.0167 5643.7 2
109.0293 4673.8 2
117.0458 3409.9 1
118.0298 342271.2 179
119.0249 43199.3 22
120.009 4601.5 2
122.0246 23263.7 12
134.0247 568291.7 297
135.0325 20913.4 10
136.0403 811713.6 425
137.0352 2702.9 1
146.0247 13834.4 7
152.0352 3302.7 1
155.0614 3981.8 2
158.0609 16796.8 8
162.0197 73249.6 38
170.0485 3842.9 2
183.0563 75856.7 39
184.0404 5973.2 3
184.0643 21718.6 11
185.072 250118.6 131
186.0565 13362.8 6
195.0561 14766.6 7
199.0514 7552.9 3
210.0434 6120.9 3
211.0512 1907165.2 999
213.067 26318.7 13
227.0463 69369.1 36
228.0541 912653.3 478
229.0617 1832035.5 959
239.0462 250175.1 131
243.0405 7621.6 3
255.0417 14540 7
255.0776 5537.5 2
256.0494 23735.2 12
257.0568 1577788.1 826
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