ACCESSION: MSBNK-Eawag-EQ01128912
RECORD_TITLE: Paichongding; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11289

CH$NAME: Paichongding
CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]-7-methyl-8-nitro-5-propoxy-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₃ClN₄O₃
CH$EXACT_MASS: 366.1459
CH$SMILES: CCCOC1CC(C(=C2N1CCN2CC3=CN=C(C=C3)Cl)[N+](=O)[O-])C
CH$IUPAC: InChI=1S/C17H23ClN4O3/c1-3-8-25-15-9-12(2)16(22(23)24)17-20(6-7-21(15)17)11-13-4-5-14(18)19-10-13/h4-5,10,12,15H,3,6-9,11H2,1-2H3
CH$LINK: PUBCHEM CID:44571837
CH$LINK: INCHIKEY MOTGVPXRLDDMSK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 24718817

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-396
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.460 min

MS$FOCUSED_ION: BASE_PEAK 367.1531
MS$FOCUSED_ION: PRECURSOR_M/Z 367.1531
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-0a4r-0619000000-b520a760a4a46ff8fb30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0491 C4H7O+ 1 71.0491 -0.31
  113.0957 C7H13O+ 1 113.0961 -3.6
  126.0105 C6H5ClN+ 2 126.0105 -0.31
  137.1073 C8H13N2+ 1 137.1073 -0.4
  150.1024 C8H12N3+ 2 150.1026 -1.45
  208.0632 C13H8N2O+ 2 208.0631 0.42
  209.0721 C10H12ClN3+ 2 209.0714 3.42
  234.0793 C12H13ClN3+ 2 234.0793 0.03
  235.0863 C12H14ClN3+ 2 235.0871 -3.33
  246.0798 C13H13ClN3+ 3 246.0793 2.36
  248.0956 C13H15ClN3+ 3 248.0949 2.62
  249.0537 C11H10ClN4O+ 3 249.0538 -0.46
  251.1185 C13H18ClN3+ 3 251.1184 0.44
  263.1185 C14H18ClN3+ 3 263.1184 0.34
  306.1368 C16H21ClN3O+ 1 306.1368 0.08
  320.1524 C17H23ClN3O+ 1 320.1524 -0.14
  333.147 C17H22ClN4O+ 1 333.1477 -2.03
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  71.0491 2451079.5 51
  113.0957 522412.8 11
  126.0105 1240202 26
  137.1073 34253608 721
  150.1024 918431.9 19
  208.0632 1107441.6 23
  209.0721 1306821.5 27
  234.0793 687449.2 14
  235.0863 1074142.2 22
  246.0798 1645667.6 34
  248.0956 720602.2 15
  249.0537 339618.2 7
  251.1185 509305.8 10
  263.1185 3345298.5 70
  306.1368 47438532 999
  320.1524 4621926 97
  333.147 943105.4 19
//