ACCESSION: MSBNK-Eawag-EQ01128911
RECORD_TITLE: Paichongding; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-08g0-0498000000-fdb4d7a6ece26a6bdd69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0492 C4H7O+ 1 71.0491 0.22
  113.096 C7H13O+ 1 113.0961 -0.84
  137.1073 C8H13N2+ 1 137.1073 -0.4
  150.1027 C8H12N3+ 1 150.1026 0.78
  206.0477 C13H6N2O+ 2 206.0475 0.99
  209.0717 C10H12ClN3+ 2 209.0714 1.23
  226.155 C11H20N3O2+ 2 226.155 0.12
  235.088 C12H14ClN3+ 2 235.0871 4.13
  236.0592 C11H11ClN3O+ 3 236.0585 2.88
  251.1185 C13H18ClN3+ 3 251.1184 0.44
  263.1184 C14H18ClN3+ 2 263.1184 -0.01
  278.1052 C17H14N2O2+ 2 278.105 0.81
  279.1129 C17H15N2O2+ 2 279.1128 0.33
  306.1367 C16H21ClN3O+ 1 306.1368 -0.12
  320.1524 C17H23ClN3O+ 1 320.1524 -0.04
  321.1603 C17H24ClN3O+ 1 321.1602 0.11
  333.1465 C17H22ClN4O+ 1 333.1477 -3.59
  350.1507 C17H23ClN4O2+ 1 350.1504 0.86
  367.1535 C17H24ClN4O3+ 1 367.1531 0.84
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  71.0492 1502441.1 32
  113.096 1268750.6 27
  137.1073 25923338 564
  150.1027 490277.8 10
  206.0477 1049919.8 22
  209.0717 825468.8 17
  226.155 805933.7 17
  235.088 377046.4 8
  236.0592 1049369.9 22
  251.1185 3207975.8 69
  263.1184 45852564 999
  278.1052 4012771.5 87
  279.1129 1807958.5 39
  306.1367 33746660 735
  320.1524 7618274 165
  321.1603 10710257 233
  333.1465 1113260.4 24
  350.1507 2170989 47
  367.1535 1897043 41
//