ACCESSION: MSBNK-Eawag-EQ01128918
RECORD_TITLE: Paichongding; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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: splash10-00di-9000000000-944795f97932fec1aa03
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 2.27
53.0386 C4H5+ 1 53.0386 0.37
54.0339 C3H4N+ 1 54.0338 1.11
55.0417 C3H5N+ 1 55.0417 0.19
56.0496 C3H6N+ 1 56.0495 1.82
63.0229 C5H3+ 1 63.0229 -0.65
64.0181 C4H2N+ 1 64.0182 -1.51
64.0309 C5H4+ 1 64.0308 1.78
65.0386 C5H5+ 1 65.0386 0.91
67.0416 C4H5N+ 1 67.0417 -0.15
68.0496 C4H6N+ 1 68.0495 1.18
72.9839 C3H2Cl+ 1 72.984 -0.57
78.0338 C5H4N+ 1 78.0338 -0.24
80.0494 C5H6N+ 1 80.0495 -1.04
81.0447 C4H5N2+ 1 81.0447 -0.3
82.0525 C4H6N2+ 1 82.0525 -0.63
89.0387 C7H5+ 1 89.0386 1.5
90.0338 C6H4N+ 1 90.0338 0.03
91.0416 C6H5N+ 1 91.0417 -1.01
94.0653 C6H8N+ 1 94.0651 2.13
96.0444 C5H6NO+ 2 96.0444 0.09
98.9995 C5H4Cl+ 1 98.9996 -0.71
107.0603 C6H7N2+ 1 107.0604 -0.45
109.0765 C6H9N2+ 1 109.076 4.15
119.0606 C7H7N2+ 1 119.0604 1.83
121.0764 C7H9N2+ 1 121.076 2.8
126.0104 C6H5ClN+ 2 126.0105 -1.09
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
51.023 855582.5 38
53.0386 678293.1 30
54.0339 668237.4 30
55.0417 386843.8 17
56.0496 1038039.8 47
63.0229 5883428.5 266
64.0181 1545243.8 70
64.0309 751537.7 34
65.0386 860900.2 39
67.0416 863143.9 39
68.0496 971366.7 44
72.9839 22037834 999
78.0338 2767196.5 125
80.0494 1307294.9 59
81.0447 378567.1 17
82.0525 418288.7 18
89.0387 704433.2 31
90.0338 5259303 238
91.0416 2851733 129
94.0653 275408.8 12
96.0444 1325810.5 60
98.9995 8066268 365
107.0603 588266.1 26
109.0765 502616.6 22
119.0606 1163792.2 52
121.0764 644502.6 29
126.0104 1157929.2 52
//
