ACCESSION: MSBNK-LCSB-LU036155
RECORD_TITLE: CP-671305; 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 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 4422
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4418
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 13096631.5332
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: splash10-0aou-3900000000-cb18abc4d86267c69394
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -3.4
65.0033 C4HO- 1 65.0033 -0.08
65.0397 C5H5- 1 65.0397 0.72
65.9985 C3NO- 1 65.9985 0.08
66.0349 C4H4N- 1 66.0349 0.06
67.0189 C4H3O- 1 67.0189 -0.09
68.0142 C3H2NO- 1 68.0142 -0.29
68.9983 C3HO2- 1 68.9982 1.55
69.0347 C4H5O- 1 69.0346 0.97
71.0138 C3H3O2- 1 71.0139 -0.61
76.0194 C5H2N- 2 76.0193 1.1
78.0349 C5H4N- 2 78.0349 0.11
80.0508 C5H6N- 2 80.0506 2.35
81.022 C4H3NO- 2 81.022 0.15
81.0346 C5H5O- 2 81.0346 0.59
90.035 C6H4N- 2 90.0349 0.57
91.019 C6H3O- 2 91.0189 0.14
91.0302 C5H3N2- 2 91.0302 0.19
92.0142 C5H2NO- 2 92.0142 0.26
93.0346 C6H5O- 2 93.0346 0.58
93.0459 C5H5N2- 2 93.0458 1.12
94.0299 C5H4NO- 2 94.0298 0.25
95.0138 C5H3O2- 2 95.0139 -0.44
96.0092 C4H2NO2- 2 96.0091 0.92
102.0352 C7H4N- 2 102.0349 3.14
106.0299 C6H4NO- 3 106.0298 0.32
107.0377 C6H5NO- 3 107.0377 0.13
108.0455 C6H6NO- 3 108.0455 0.01
109.0169 C5H3NO2- 2 109.0169 -0.44
109.0295 C6H5O2- 2 109.0295 0.38
117.0458 C7H5N2- 3 117.0458 -0.27
118.0299 C7H4NO- 3 118.0298 0.2
119.025 C6H3N2O- 3 119.0251 -0.51
121.0297 C7H5O2- 2 121.0295 1.98
122.0248 C6H4NO2- 3 122.0248 0.7
134.0248 C7H4NO2- 3 134.0248 0.19
135.0326 C7H5NO2- 3 135.0326 -0.01
136.0404 C7H6NO2- 3 136.0404 -0.32
137.0359 C6H5N2O2- 3 137.0357 2.18
142.0661 C10H8N- 3 142.0662 -0.74
143.0618 C9H7N2- 3 143.0615 2.07
144.0454 C9H6NO- 3 144.0455 -0.42
146.0247 C8H4NO2- 3 146.0248 -0.32
152.0354 C7H6NO3- 3 152.0353 0.36
154.054 C10H6N2- 3 154.0536 2.3
155.0616 C10H7N2- 3 155.0615 1.13
157.0533 C10H7NO- 3 157.0533 0.21
158.0611 C10H8NO- 3 158.0611 -0.35
162.0197 C8H4NO3- 3 162.0197 0.11
167.0617 C11H7N2- 3 167.0615 1.32
168.0454 C11H6NO- 3 168.0455 -0.64
171.0564 C10H7N2O- 3 171.0564 0.25
172.0409 C10H6NO2- 3 172.0404 2.96
182.0485 C11H6N2O- 4 182.0486 -0.51
183.0564 C11H7N2O- 4 183.0564 -0.15
184.0405 C11H6NO2- 4 184.0404 0.31
184.0641 C11H8N2O- 4 184.0642 -0.55
185.0719 C11H9N2O- 4 185.072 -0.69
198.0434 C11H6N2O2- 4 198.0435 -0.19
199.051 C11H7N2O2- 4 199.0513 -1.48
210.0435 C12H6N2O2- 4 210.0435 0.26
211.0513 C12H7N2O2- 4 211.0513 0.05
227.0462 C12H7N2O3- 4 227.0462 -0.16
228.0541 C12H8N2O3- 4 228.054 0.38
229.0617 C12H9N2O3- 4 229.0619 -0.88
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
50.0035 3037.2 2
65.0033 4641.9 3
65.0397 8941.1 6
65.9985 67520.2 47
66.0349 133501.8 93
67.0189 41726.9 29
68.0142 31371.4 21
68.9983 3147.2 2
69.0347 7607.7 5
71.0138 18031.8 12
76.0194 16402.5 11
78.0349 99734.6 69
80.0508 3073 2
81.022 13381.2 9
81.0346 4211.9 2
90.035 44955.7 31
91.019 22333.4 15
91.0302 80573.1 56
92.0142 61590.7 42
93.0346 21787 15
93.0459 9722.1 6
94.0299 1368515 954
95.0138 48710 33
96.0092 8679.8 6
102.0352 3019.9 2
106.0299 124282.1 86
107.0377 1177145.5 821
108.0455 794186.6 554
109.0169 36315.6 25
109.0295 6825.5 4
117.0458 26363 18
118.0299 1432109.9 999
119.025 287725.6 200
121.0297 4929.9 3
122.0248 22045.6 15
134.0248 484498.2 337
135.0326 34930.3 24
136.0404 225109.6 157
137.0359 3606.2 2
142.0661 3050.5 2
143.0618 4471.1 3
144.0454 11489.8 8
146.0247 32519.8 22
152.0354 26937.4 18
154.054 4189 2
155.0616 15171.8 10
157.0533 9977.6 6
158.0611 24757.3 17
162.0197 7678.2 5
167.0617 4083.1 2
168.0454 5114.2 3
171.0564 7265.9 5
172.0409 3109.4 2
182.0485 24497.7 17
183.0564 85349.9 59
184.0405 4618.9 3
184.0641 22730.3 15
185.0719 26747.1 18
198.0434 4279.3 2
199.051 5405.3 3
210.0435 11946.4 8
211.0513 189611.6 132
227.0462 9914.8 6
228.0541 56954.1 39
229.0617 30936.9 21
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