ACCESSION: MSBNK-LCSB-LU036154
RECORD_TITLE: CP-671305; 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 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 4452
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4449
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 14499600.48926
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: splash10-0cdl-2930000000-7fe0bb42732f2d44eb12
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0397 C5H5- 1 65.0397 0.37
65.9986 C3NO- 1 65.9985 0.43
66.0349 C4H4N- 1 66.0349 0.41
67.0189 C4H3O- 1 67.0189 -0.2
68.0142 C3H2NO- 1 68.0142 0.05
69.0344 C4H5O- 1 69.0346 -2.89
71.0139 C3H3O2- 1 71.0139 1
76.0194 C5H2N- 2 76.0193 2.1
78.0349 C5H4N- 2 78.0349 0.21
81.0221 C4H3NO- 2 81.022 0.53
90.0349 C6H4N- 2 90.0349 -0.45
91.0191 C6H3O- 2 91.0189 1.82
91.0302 C5H3N2- 2 91.0302 0.19
92.0142 C5H2NO- 2 92.0142 0.5
93.0347 C6H5O- 2 93.0346 0.75
93.0461 C5H5N2- 2 93.0458 3.17
94.0299 C5H4NO- 2 94.0298 0.25
95.0138 C5H3O2- 2 95.0139 -0.28
96.0092 C4H2NO2- 2 96.0091 1.48
106.0298 C6H4NO- 3 106.0298 0.11
107.0377 C6H5NO- 3 107.0377 0.27
108.0455 C6H6NO- 3 108.0455 0.08
109.0168 C5H3NO2- 2 109.0169 -0.86
109.0295 C6H5O2- 2 109.0295 -0.32
116.0505 C8H6N- 3 116.0506 -0.86
117.046 C7H5N2- 3 117.0458 1.35
118.0299 C7H4NO- 3 118.0298 0.2
119.025 C6H3N2O- 3 119.0251 -0.39
120.0091 C6H2NO2- 3 120.0091 0.4
121.0299 C7H5O2- 2 121.0295 3.05
122.0248 C6H4NO2- 3 122.0248 0.08
132.0093 C7H2NO2- 3 132.0091 1.54
134.0248 C7H4NO2- 3 134.0248 0.19
135.0326 C7H5NO2- 3 135.0326 0.33
136.0404 C7H6NO2- 3 136.0404 -0.21
137.0354 C6H5N2O2- 3 137.0357 -1.94
142.0661 C10H8N- 3 142.0662 -0.64
143.0614 C9H7N2- 3 143.0615 -0.59
144.0453 C9H6NO- 3 144.0455 -1.27
146.0248 C8H4NO2- 3 146.0248 -0.01
152.0355 C7H6NO3- 3 152.0353 0.96
154.0535 C10H6N2- 3 154.0536 -0.96
155.0613 C10H7N2- 3 155.0615 -1.04
157.0532 C10H7NO- 3 157.0533 -0.76
158.0611 C10H8NO- 3 158.0611 -0.45
162.0197 C8H4NO3- 3 162.0197 0.01
167.0614 C11H7N2- 3 167.0615 -0.42
168.0454 C11H6NO- 3 168.0455 -0.46
170.0485 C10H6N2O- 3 170.0486 -0.22
171.0566 C10H7N2O- 3 171.0564 0.96
172.0408 C10H6NO2- 3 172.0404 2.16
182.0485 C11H6N2O- 4 182.0486 -0.17
183.0563 C11H7N2O- 4 183.0564 -0.32
184.0402 C11H6NO2- 4 184.0404 -1.02
184.0641 C11H8N2O- 4 184.0642 -0.72
185.072 C11H9N2O- 4 185.072 -0.2
186.0562 C11H8NO2- 3 186.0561 1
195.0567 C12H7N2O- 3 195.0564 1.44
198.0432 C11H6N2O2- 4 198.0435 -1.5
199.0511 C11H7N2O2- 4 199.0513 -1.02
210.0436 C12H6N2O2- 4 210.0435 0.48
211.0513 C12H7N2O2- 4 211.0513 -0.02
213.067 C12H9N2O2- 4 213.067 0.22
227.0463 C12H7N2O3- 4 227.0462 0.24
228.0541 C12H8N2O3- 4 228.054 0.32
229.0618 C12H9N2O3- 4 229.0619 -0.34
239.0463 C13H7N2O3- 4 239.0462 0.19
255.0419 C10H8FN2O5- 4 255.0423 -1.51
256.0483 C13H8N2O4- 3 256.049 -2.46
257.0568 C13H9N2O4- 3 257.0568 0.23
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
65.0397 3392.5 2
65.9986 30425.7 18
66.0349 65328.1 40
67.0189 14790.6 9
68.0142 25960.7 16
69.0344 3112 1
71.0139 24751.5 15
76.0194 5075.9 3
78.0349 50198.1 31
81.0221 43722.7 27
90.0349 12233.7 7
91.0191 15516.2 9
91.0302 54104.6 33
92.0142 43460.5 26
93.0347 10310.8 6
93.0461 6329.6 3
94.0299 1613081.5 999
95.0138 19152 11
96.0092 7546.8 4
106.0298 105027.5 65
107.0377 1045913.6 647
108.0455 999509.1 619
109.0168 27385.8 16
109.0295 7870.7 4
116.0505 3376.3 2
117.046 17644.7 10
118.0299 1442358.1 893
119.025 178756.2 110
120.0091 6524 4
121.0299 3072.8 1
122.0248 27185 16
132.0093 8869.3 5
134.0248 912189.4 564
135.0326 47042.6 29
136.0404 691934.4 428
137.0354 4746.9 2
142.0661 4150.6 2
143.0614 4950.9 3
144.0453 8194.5 5
146.0248 31767.4 19
152.0355 29402.1 18
154.0535 2655.3 1
155.0613 13142.1 8
157.0532 10511.6 6
158.0611 53406.2 33
162.0197 43957 27
167.0614 5691.3 3
168.0454 7148.9 4
170.0485 4686.7 2
171.0566 7834.1 4
172.0408 3192.4 1
182.0485 15089 9
183.0563 151246.6 93
184.0402 10423.4 6
184.0641 46855.1 29
185.072 172831.1 107
186.0562 16040.6 9
195.0567 7792.7 4
198.0432 4094.2 2
199.0511 8746.9 5
210.0436 13997.5 8
211.0513 1194740.5 739
213.067 7732.4 4
227.0463 42976.2 26
228.0541 490326.4 303
229.0618 408781.7 253
239.0463 38862.9 24
255.0419 5235.4 3
256.0483 5817.1 3
257.0568 79627.4 49
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