ACCESSION: MSBNK-Eawag-EQ01128917
RECORD_TITLE: Paichongding; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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: splash10-0097-9200000000-2d872dd5bf36c0c8ec7e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.57
53.0386 C4H5+ 1 53.0386 -0.35
54.0337 C3H4N+ 1 54.0338 -1.85
55.0415 C3H5N+ 1 55.0417 -2.58
56.0495 C3H6N+ 1 56.0495 -0.23
63.0229 C5H3+ 1 63.0229 -0.28
64.0182 C4H2N+ 1 64.0182 0.52
65.0385 C5H5+ 1 65.0386 -0.73
67.0416 C4H5N+ 1 67.0417 -1.28
67.0542 C5H7+ 1 67.0542 0.15
68.0494 C4H6N+ 1 68.0495 -1.06
71.0492 C4H7O+ 1 71.0491 1.08
72.9839 C3H2Cl+ 1 72.984 -0.26
77.0388 C6H5+ 1 77.0386 2.38
78.0337 C5H4N+ 1 78.0338 -1.02
80.0494 C5H6N+ 1 80.0495 -0.75
81.0447 C4H5N2+ 1 81.0447 0.08
82.0526 C4H6N2+ 1 82.0525 0.21
82.0653 C5H8N+ 1 82.0651 2.13
84.0681 C4H8N2+ 1 84.0682 -0.61
90.0338 C6H4N+ 1 90.0338 -0.31
91.0417 C6H5N+ 1 91.0417 0.58
94.0654 C6H8N+ 1 94.0651 2.46
96.0443 C5H6NO+ 1 96.0444 -0.47
98.9996 C5H4Cl+ 1 98.9996 -0.25
107.0605 C6H7N2+ 1 107.0604 1.54
108.0684 C6H8N2+ 1 108.0682 2.06
109.076 C6H9N2+ 1 109.076 -0.53
117.057 C8H7N+ 1 117.0573 -2.58
119.0603 C7H7N2+ 1 119.0604 -0.8
121.076 C7H9N2+ 1 121.076 -0.47
126.0105 C6H5ClN+ 2 126.0105 -0.18
144.0212 C6H7ClNO+ 2 144.0211 1.1
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
51.0229 331166.9 21
53.0386 1038105.9 68
54.0337 522396.6 34
55.0415 259630.4 17
56.0495 3239188.2 214
63.0229 4999953.5 331
64.0182 704476.2 46
65.0385 906662.8 60
67.0416 770656.1 51
67.0542 263808.9 17
68.0494 1413801.8 93
71.0492 530973.5 35
72.9839 12070436 801
77.0388 333916 22
78.0337 2683430 178
80.0494 1781385.5 118
81.0447 526183.5 34
82.0526 809776.4 53
82.0653 546919.8 36
84.0681 845869.2 56
90.0338 12869710 854
91.0417 3536412.5 234
94.0654 653814.4 43
96.0443 1021846 67
98.9996 15051498 999
107.0605 756475.6 50
108.0684 715383.4 47
109.076 1526184.6 101
117.057 547624.4 36
119.0603 2614388.5 173
121.076 2870009.2 190
126.0105 8294077 550
144.0212 377912.3 25
//
