ACCESSION: MSBNK-Eawag-EQ01128914
RECORD_TITLE: Paichongding; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-002r-1910000000-9634845e269913d94876
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0417 C3H5N+ 1 55.0417 1.51
56.0495 C3H6N+ 1 56.0495 0.46
71.0491 C4H7O+ 1 71.0491 -0.42
84.0681 C4H8N2+ 1 84.0682 -1.16
90.0336 C6H4N+ 1 90.0338 -2.17
96.0683 C5H8N2+ 1 96.0682 0.9
107.0606 C6H7N2+ 1 107.0604 2.4
109.0761 C6H9N2+ 1 109.076 0.51
110.0836 C6H10N2+ 1 110.0838 -2.09
119.0605 C7H7N2+ 1 119.0604 1.32
120.0682 C7H8N2+ 1 120.0682 -0.13
121.076 C7H9N2+ 1 121.076 -0.35
123.0915 C7H11N2+ 1 123.0917 -1.28
126.0104 C6H5ClN+ 2 126.0105 -0.43
133.0761 C8H9N2+ 1 133.076 0.89
135.0921 C8H11N2+ 1 135.0917 3.28
137.1073 C8H13N2+ 1 137.1073 -0.52
150.1026 C8H12N3+ 1 150.1026 -0.03
167.0367 C11H5NO+ 2 167.0366 1.04
169.0534 C8H10ClN2+ 1 169.0527 3.85
194.0483 C9H9ClN3+ 2 194.048 1.73
200.1181 C12H14N3+ 2 200.1182 -0.66
206.0476 C13H6N2O+ 2 206.0475 0.55
220.0645 C11H11ClN3+ 2 220.0636 4.08
234.0792 C12H13ClN3+ 2 234.0793 -0.16
247.0748 C12H12ClN4+ 4 247.0745 1.39
248.0954 C13H15ClN3+ 3 248.0949 1.88
264.0897 C13H15ClN3O+ 2 264.0898 -0.25
278.105 C17H14N2O2+ 2 278.105 -0.07
306.137 C16H21ClN3O+ 1 306.1368 0.67
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
55.0417 224952 10
56.0495 1459174.1 67
71.0491 4949513.5 227
84.0681 319256.3 14
90.0336 300864.3 13
96.0683 497724 22
107.0606 956390.1 44
109.0761 2337774.8 107
110.0836 1115537.5 51
119.0605 1015965.3 46
120.0682 1882740.8 86
121.076 5571834.5 256
123.0915 408020.4 18
126.0104 20831616 958
133.0761 797604.8 36
135.0921 635286.2 29
137.1073 21708742 999
150.1026 620834.2 28
167.0367 334077.9 15
169.0534 1229613.2 56
194.0483 379544.4 17
200.1181 349052.7 16
206.0476 354462.8 16
220.0645 1177431 54
234.0792 2796191.5 128
247.0748 532572.2 24
248.0954 606696.8 27
264.0897 6176232 284
278.105 499786.8 22
306.137 6507918.5 299
//
