ACCESSION: MSBNK-Eawag-EQ01128910
RECORD_TITLE: Paichongding; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-014i-0009000000-397540e0e58a143392a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.0962 C7H13O+ 2 113.0961 1.32
  263.1185 C14H18ClN3+ 3 263.1184 0.34
  278.1051 C17H14N2O2+ 2 278.105 0.59
  279.1125 C17H15N2O2+ 2 279.1128 -1.2
  306.1359 C16H21ClN3O+ 1 306.1368 -2.91
  321.1604 C17H24ClN3O+ 1 321.1602 0.49
  337.1547 C17H24ClN3O2+ 1 337.1552 -1.31
  350.1508 C17H23ClN4O2+ 1 350.1504 1.04
  367.1532 C17H24ClN4O3+ 1 367.1531 0.17
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  113.0962 423445.6 3
  263.1185 14853238 136
  278.1051 1091115.9 10
  279.1125 592821.9 5
  306.1359 2731450.5 25
  321.1604 49859804 458
  337.1547 1531678.2 14
  350.1508 826104.3 7
  367.1532 108664072 999
//