ACCESSION: MSBNK-LCSB-LU036106
RECORD_TITLE: CP-671305; LC-ESI-QFT; MS2; CE: 90; 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 8758
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8756
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 16.757 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 455.1249
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10469648
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$SPLASH: splash10-004i-1900000000-f7646c5c167e5c387b10
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 1.76
  53.0386 C4H5+ 1 53.0386 0.53
  55.0178 C3H3O+ 1 55.0178 0.06
  57.0134 C3H2F+ 1 57.0135 -2.24
  65.0385 C5H5+ 1 65.0386 -0.89
  71.0291 C4H4F+ 1 71.0292 -0.69
  73.0084 C3H2FO+ 2 73.0084 -0.66
  75.0229 C6H3+ 1 75.0229 -0.35
  77.0385 C6H5+ 1 77.0386 -0.78
  81.0335 C5H5O+ 2 81.0335 -0.43
  91.0543 C7H7+ 2 91.0542 0.33
  94.0413 C6H6O+ 2 94.0413 -0.5
  95.0491 C6H7O+ 2 95.0491 0.02
  96.037 C6H5F+ 1 96.037 -0.14
  96.0444 C5H6NO+ 2 96.0444 -0.32
  97.0448 C6H6F+ 1 97.0448 0.05
  101.0387 C8H5+ 2 101.0386 1.31
  103.0541 C8H7+ 2 103.0542 -1.52
  104.0495 C7H6N+ 3 104.0495 -0.2
  105.0337 C7H5O+ 2 105.0335 1.94
  105.0447 C6H5N2+ 3 105.0447 0.24
  113.0397 C6H6FO+ 2 113.0397 -0.22
  119.0492 C8H7O+ 2 119.0491 0.18
  123.0354 C6H4FN2+ 1 123.0353 0.71
  125.0397 C7H6FO+ 2 125.0397 -0.2
  128.0494 C9H6N+ 3 128.0495 -0.52
  129.0334 C9H5O+ 2 129.0335 -1.04
  129.0447 C8H5N2+ 3 129.0447 -0.11
  130.0651 C9H8N+ 3 130.0651 -0.35
  140.0496 C10H6N+ 3 140.0495 0.74
  146.0599 C9H8NO+ 3 146.06 -0.79
  156.0443 C10H6NO+ 3 156.0444 -0.28
  184.0393 C11H6NO2+ 4 184.0393 0.17
  186.0551 C11H8NO2+ 4 186.055 0.54
  202.05 C11H8NO3+ 5 202.0499 0.45
  212.0343 C12H6NO3+ 5 212.0342 0.38
  216.0654 C12H10NO3+ 5 216.0655 -0.37
  242.0448 C13H8NO4+ 4 242.0448 0.01
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  51.023 11959.4 1
  53.0386 303448.6 34
  55.0178 42352.7 4
  57.0134 14963.5 1
  65.0385 23909 2
  71.0291 42608.1 4
  73.0084 11327 1
  75.0229 74647 8
  77.0385 214563.8 24
  81.0335 34086.3 3
  91.0543 15272 1
  94.0413 36269.3 4
  95.0491 961352.4 109
  96.037 57641.6 6
  96.0444 18303.2 2
  97.0448 695694.7 79
  101.0387 16781.6 1
  103.0541 9354 1
  104.0495 8904.1 1
  105.0337 55856.6 6
  105.0447 368138.4 41
  113.0397 192276.7 21
  119.0492 30357.3 3
  123.0354 257794.8 29
  125.0397 8768820 999
  128.0494 360177.7 41
  129.0334 51158.2 5
  129.0447 65266.1 7
  130.0651 12191.1 1
  140.0496 15177.6 1
  146.0599 28903.1 3
  156.0443 1090306 124
  184.0393 195612.2 22
  186.0551 17576.9 2
  202.05 27860.4 3
  212.0343 30378.9 3
  216.0654 13401.9 1
  242.0448 13745.9 1
//