ACCESSION: MSBNK-Eawag-EQ01128916
RECORD_TITLE: Paichongding; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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: splash10-004i-8900000000-a043d61a171032dc96f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.13
54.0338 C3H4N+ 1 54.0338 -0.01
55.0416 C3H5N+ 1 55.0417 -0.71
56.0495 C3H6N+ 1 56.0495 -0.23
63.023 C5H3+ 1 63.0229 0.38
65.0385 C5H5+ 1 65.0386 -1.44
67.0416 C4H5N+ 1 67.0417 -1.06
68.0495 C4H6N+ 1 68.0495 0.28
70.0651 C4H8N+ 1 70.0651 -0.58
71.049 C4H7O+ 1 71.0491 -1.6
72.984 C3H2Cl+ 1 72.984 0.78
78.0338 C5H4N+ 1 78.0338 0.15
80.0494 C5H6N+ 1 80.0495 -1.42
81.0448 C4H5N2+ 1 81.0447 0.83
82.0526 C4H6N2+ 1 82.0525 0.95
82.0648 C5H8N+ 1 82.0651 -3.92
84.0683 C4H8N2+ 1 84.0682 1.02
90.0338 C6H4N+ 1 90.0338 -0.73
91.0417 C6H5N+ 1 91.0417 0.58
94.0651 C6H8N+ 1 94.0651 -0.38
95.0605 C5H7N2+ 1 95.0604 1.46
96.0443 C5H6NO+ 1 96.0444 -0.62
98.9995 C5H4Cl+ 1 98.9996 -0.55
107.0605 C6H7N2+ 1 107.0604 1.54
108.0682 C6H8N2+ 1 108.0682 0.43
109.076 C6H9N2+ 1 109.076 -0.32
117.0573 C8H7N+ 1 117.0573 -0.04
119.0604 C7H7N2+ 1 119.0604 -0.03
120.0683 C7H8N2+ 1 120.0682 1.21
121.0759 C7H9N2+ 1 121.076 -0.92
126.0105 C6H5ClN+ 2 126.0105 -0.18
133.0759 C8H9N2+ 1 133.076 -1.18
135.0919 C8H11N2+ 1 135.0917 2.04
137.1072 C8H13N2+ 1 137.1073 -1.07
144.0216 C6H7ClNO+ 1 144.0211 3.64
206.0468 C13H6N2O+ 1 206.0475 -3.16
208.0631 C13H8N2O+ 2 208.0631 0.05
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
53.0386 397882.4 13
54.0338 438606.8 15
55.0416 330386.3 11
56.0495 4606886.5 161
63.023 1631040.1 57
65.0385 510213.5 17
67.0416 464095.5 16
68.0495 1295125.5 45
70.0651 522438.2 18
71.049 1662906.9 58
72.984 2405606 84
78.0338 597328.9 20
80.0494 1308344.8 45
81.0448 522398 18
82.0526 1037248 36
82.0648 462038.6 16
84.0683 983294.1 34
90.0338 12843419 450
91.0417 2311433 81
94.0651 780622.1 27
95.0605 665307.3 23
96.0443 246326.5 8
98.9995 9473863 332
107.0605 846222.2 29
108.0682 1154799.9 40
109.076 3713486.2 130
117.0573 635868.2 22
119.0604 3534338 123
120.0683 430916.6 15
121.0759 5384619 188
126.0105 28496938 999
133.0759 632614.4 22
135.0919 346097.7 12
137.1072 3247675.5 113
144.0216 666059.2 23
206.0468 297729.8 10
208.0631 440015.2 15
//
