ACCESSION: MSBNK-Eawag-EQ01128913
RECORD_TITLE: Paichongding; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-0a4r-1947000000-425064d07aea4693cc35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0491 C4H7O+ 1 71.0491 -0.31
96.0681 C5H8N2+ 1 96.0682 -1.48
107.0603 C6H7N2+ 1 107.0604 -0.52
109.0763 C6H9N2+ 1 109.076 2.61
110.0836 C6H10N2+ 1 110.0838 -2.09
113.0962 C7H13O+ 2 113.0961 0.72
120.0681 C7H8N2+ 1 120.0682 -0.95
121.0761 C7H9N2+ 1 121.076 0.6
126.0105 C6H5ClN+ 2 126.0105 0
133.0765 C8H9N2+ 1 133.076 3.3
135.0917 C8H11N2+ 1 135.0917 0.12
137.1073 C8H13N2+ 1 137.1073 -0.07
150.103 C8H12N3+ 1 150.1026 2.92
167.0364 C11H5NO+ 2 167.0366 -0.7
169.0528 C8H10ClN2+ 2 169.0527 0.87
206.0481 C13H6N2O+ 2 206.0475 3.06
208.063 C13H8N2O+ 2 208.0631 -0.76
209.072 C10H12ClN3+ 3 209.0714 2.55
220.0637 C11H11ClN3+ 2 220.0636 0.47
234.079 C12H13ClN3+ 2 234.0793 -1.01
236.0586 C11H11ClN3O+ 2 236.0585 0.42
236.0939 C15H12N2O+ 2 236.0944 -2.01
246.0793 C13H13ClN3+ 2 246.0793 0.25
247.0747 C12H12ClN4+ 4 247.0745 0.96
248.0952 C13H15ClN3+ 3 248.0949 1.39
264.0898 C13H15ClN3O+ 2 264.0898 -0.02
306.1369 C16H21ClN3O+ 1 306.1368 0.28
320.1526 C17H23ClN3O+ 1 320.1524 0.43
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
71.0491 5019043.5 142
96.0681 410011.3 11
107.0603 780852.4 22
109.0763 456549.2 13
110.0836 428922.1 12
113.0962 772579.6 22
120.0681 495841 14
121.0761 1746733.9 49
126.0105 5422881.5 154
133.0765 371156.5 10
135.0917 694036.6 19
137.1073 31517436 897
150.103 1298766.9 36
167.0364 289615.9 8
169.0528 590978.7 16
206.0481 352262.1 10
208.063 1614274.8 45
209.072 619170.9 17
220.0637 856935.9 24
234.079 1394689.6 39
236.0586 981823.8 27
236.0939 1217466.2 34
246.0793 8834002 251
247.0747 866581.2 24
248.0952 1660647.1 47
264.0898 6179231.5 176
306.1369 35072468 999
320.1526 1911304.2 54
//
