ACCESSION: MSBNK-LCSB-LU036152
RECORD_TITLE: CP-671305; LC-ESI-QFT; MS2; CE: 30; 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 4515
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4511
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 16552095.63477
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$SPLASH: splash10-0a4i-0090000000-3fabf2e8da906c31cf47
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0139 C3H3O2- 1 71.0139 0.25
  94.0297 C5H4NO- 2 94.0298 -1.7
  108.0454 C6H6NO- 3 108.0455 -0.56
  118.0299 C7H4NO- 3 118.0298 0.2
  119.0253 C6H3N2O- 3 119.0251 1.73
  134.0247 C7H4NO2- 3 134.0248 -0.37
  136.0403 C7H6NO2- 3 136.0404 -0.54
  162.0197 C8H4NO3- 3 162.0197 0.11
  185.0721 C11H9N2O- 4 185.072 0.13
  211.0512 C12H7N2O2- 4 211.0513 -0.31
  213.0664 C12H9N2O2- 4 213.067 -2.5
  228.0541 C12H8N2O3- 4 228.054 0.32
  229.0618 C12H9N2O3- 4 229.0619 -0.41
  239.0461 C13H7N2O3- 4 239.0462 -0.51
  243.0414 C12H7N2O4- 3 243.0411 1.2
  255.0775 C14H11N2O3- 4 255.0775 -0.24
  256.0494 C13H8N2O4- 4 256.049 1.83
  257.0567 C13H9N2O4- 3 257.0568 -0.12
  299.0674 C15H11N2O5- 3 299.0673 0.25
  381.0891 C20H14FN2O5- 3 381.0892 -0.41
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  71.0139 47619.1 4
  94.0297 69721.7 7
  108.0454 36995 3
  118.0299 10124.4 1
  119.0253 11623.6 1
  134.0247 47271.4 4
  136.0403 218076.2 22
  162.0197 23404.3 2
  185.0721 39812.1 4
  211.0512 429460.6 43
  213.0664 14463.4 1
  228.0541 221561.9 22
  229.0618 1072556.5 109
  239.0461 199478.4 20
  243.0414 16659.2 1
  255.0775 22514.7 2
  256.0494 10051.1 1
  257.0567 9783327 999
  299.0674 33765 3
  381.0891 22151 2
//