ACCESSION: MSBNK-Eawag-EQ01122008
RECORD_TITLE: Cycloxaprid; 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 11220
CH$NAME: Cycloxaprid
CH$NAME: 1-((6-chloropyridin-3-yl)methyl)-9-nitro-2,3,5,6,7,8-hexahydro-1H-5,8-epoxyimidazo[1,2-a]azepine
CH$NAME: 5-[(6-chloropyridin-3-yl)methyl]-7-nitro-11-oxa-2,5-diazatricyclo[6.2.1.02,6]undec-6-ene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H15ClN4O3
CH$EXACT_MASS: 322.0833
CH$SMILES: C1CC2N3CCN(C3=C(C1O2)[N+](=O)[O-])CC4=CN=C(C=C4)Cl
CH$IUPAC: InChI=1S/C14H15ClN4O3/c15-11-3-1-9(7-16-11)8-17-5-6-18-12-4-2-10(22-12)13(14(17)18)19(20)21/h1,3,7,10,12H,2,4-6,8H2
CH$LINK: PUBCHEM
CID:58496250
CH$LINK: INCHIKEY
NDHXMRFNYMNBKO-UHFFFAOYSA-N
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-351
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.935 min
MS$FOCUSED_ION: BASE_PEAK 323.0906
MS$FOCUSED_ION: PRECURSOR_M/Z 323.0905
MS$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: splash10-00dm-9200000000-9cfa30bc32a52ed2d6bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.61
52.0183 C3H2N+ 1 52.0182 1.71
53.0386 C4H5+ 1 53.0386 0.55
54.0339 C3H4N+ 1 54.0338 1.44
54.0465 C4H6+ 1 54.0464 2.59
55.0543 C4H7+ 1 55.0542 1.57
56.0496 C3H6N+ 1 56.0495 1.87
63.0229 C5H3+ 1 63.0229 0
64.0182 C4H2N+ 1 64.0182 0.29
64.0307 C5H4+ 1 64.0308 -0.11
65.0384 C5H5+ 1 65.0386 -3.2
66.0338 C4H4N+ 1 66.0338 -0.52
66.0463 C5H6+ 1 66.0464 -1.37
67.0417 C4H5N+ 1 67.0417 0.23
67.0544 C5H7+ 1 67.0542 2.58
68.0494 C4H6N+ 1 68.0495 -0.84
72.984 C3H2Cl+ 1 72.984 0.2
76.018 C5H2N+ 1 76.0182 -2.15
77.0387 C6H5+ 1 77.0386 1.54
78.0339 C5H4N+ 1 78.0338 0.81
79.054 C6H7+ 1 79.0542 -2.28
80.0496 C5H6N+ 1 80.0495 1.07
81.0448 C4H5N2+ 1 81.0447 0.76
81.0573 C5H7N+ 1 81.0573 0.07
82.0528 C4H6N2+ 1 82.0525 3.13
82.0652 C5H8N+ 1 82.0651 1.05
89.0385 C7H5+ 1 89.0386 -0.77
90.0339 C6H4N+ 1 90.0338 0.42
91.0417 C6H5N+ 1 91.0417 0.63
93.0451 C5H5N2+ 1 93.0447 3.98
94.0649 C6H8N+ 1 94.0651 -1.9
95.0604 C5H7N2+ 1 95.0604 0.18
96.0445 C5H6NO+ 2 96.0444 1.38
98.9997 C5H4Cl+ 1 98.9996 0.58
102.034 C7H4N+ 1 102.0338 1.57
104.0497 C7H6N+ 1 104.0495 2.39
105.0449 C6H5N2+ 1 105.0447 1.76
107.0605 C6H7N2+ 1 107.0604 1.19
108.0683 C6H8N2+ 1 108.0682 1.27
115.042 C8H5N+ 1 115.0417 3.47
116.0498 C8H6N+ 1 116.0495 3.19
117.0576 C8H7N+ 1 117.0573 2.85
121.0762 C7H9N2+ 1 121.076 1.76
126.0106 C6H5ClN+ 2 126.0105 0.5
129.0449 C8H5N2+ 1 129.0447 1.08
139.0055 C6H4ClN2+ 2 139.0058 -1.66
142.0531 C9H6N2+ 1 142.0525 4.07
165.021 C11H3NO+ 2 165.0209 0.49
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
51.023 97109.4 28
52.0183 106498.1 31
53.0386 454612.1 132
54.0339 456344.2 133
54.0465 144965.2 42
55.0543 129366.6 37
56.0496 199390.8 58
63.0229 1259986.1 367
64.0182 252058.7 73
64.0307 120160.5 35
65.0384 495259.8 144
66.0338 99551.4 29
66.0463 122863.6 35
67.0417 373309.7 108
67.0544 160380.1 46
68.0494 463317.5 135
72.984 3094218 903
76.018 105816.2 30
77.0387 217525.3 63
78.0339 534089.5 155
79.054 97626.6 28
80.0496 753433.7 219
81.0448 287144.5 83
81.0573 90635.3 26
82.0528 87185.5 25
82.0652 284762.1 83
89.0385 128029.9 37
90.0339 2491435.8 727
91.0417 940709.1 274
93.0451 204942 59
94.0649 330942.5 96
95.0604 178768.8 52
96.0445 280768.9 81
98.9997 3422933.5 999
102.034 144198.7 42
104.0497 168731.7 49
105.0449 82009.9 23
107.0605 258855.2 75
108.0683 289338.9 84
115.042 117189.6 34
116.0498 178168.7 51
117.0576 210910.1 61
121.0762 1511065.9 441
126.0106 1708407.8 498
129.0449 167647.2 48
139.0055 106251.8 31
142.0531 149826.8 43
165.021 113307.3 33
//
