ACCESSION: MSBNK-Eawag-EQ01122007
RECORD_TITLE: Cycloxaprid; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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: splash10-00bc-9800000000-618160ad1e43854a54aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 2.42
54.0339 C3H4N+ 1 54.0338 1.79
54.0465 C4H6+ 1 54.0464 2.09
55.0417 C3H5N+ 1 55.0417 1.55
55.0542 C4H7+ 1 55.0542 -0.3
56.0496 C3H6N+ 1 56.0495 2.14
63.023 C5H3+ 1 63.0229 0.97
65.0386 C5H5+ 1 65.0386 -0.03
66.0465 C5H6+ 1 66.0464 0.83
67.0417 C4H5N+ 1 67.0417 1.26
67.0543 C5H7+ 1 67.0542 1.67
68.0495 C4H6N+ 1 68.0495 -0.17
69.0336 C4H5O+ 2 69.0335 2.17
72.984 C3H2Cl+ 1 72.984 0.62
77.0387 C6H5+ 1 77.0386 1.84
78.034 C5H4N+ 1 78.0338 1.99
79.0543 C6H7+ 1 79.0542 1.1
80.0496 C5H6N+ 1 80.0495 1.64
81.0449 C4H5N2+ 1 81.0447 1.89
81.0575 C5H7N+ 1 81.0573 2.33
82.0527 C4H6N2+ 1 82.0525 1.74
82.0652 C5H8N+ 1 82.0651 0.4
83.0605 C4H7N2+ 1 83.0604 1.94
84.0682 C4H8N2+ 1 84.0682 0.33
90.0339 C6H4N+ 1 90.0338 0.5
91.0418 C6H5N+ 1 91.0417 1.63
93.0452 C5H5N2+ 1 93.0447 4.89
94.0651 C6H8N+ 1 94.0651 -0.28
95.0607 C5H7N2+ 1 95.0604 3.63
95.0733 C6H9N+ 1 95.073 3.6
96.0444 C5H6NO+ 2 96.0444 0.18
98.9997 C5H4Cl+ 1 98.9996 0.81
102.0341 C7H4N+ 1 102.0338 3.14
104.0496 C7H6N+ 1 104.0495 0.92
106.0653 C7H8N+ 1 106.0651 1.66
107.0607 C6H7N2+ 1 107.0604 3.33
108.0683 C6H8N2+ 1 108.0682 1.34
108.0812 C7H10N+ 1 108.0808 4.35
109.0762 C6H9N2+ 1 109.076 1.69
116.0496 C8H6N+ 1 116.0495 1.22
117.0576 C8H7N+ 1 117.0573 2.53
121.0761 C7H9N2+ 1 121.076 0.5
122.0838 C7H10N2+ 1 122.0838 -0.24
123.0555 C6H7N2O+ 2 123.0553 1.71
123.0917 C7H11N2+ 1 123.0917 0.4
126.0106 C6H5ClN+ 2 126.0105 0.74
128.0494 C9H6N+ 1 128.0495 -0.26
129.0446 C8H5N2+ 1 129.0447 -0.93
131.0605 C8H7N2+ 1 131.0604 0.62
139.0058 C6H4ClN2+ 2 139.0058 0.65
142.0523 C9H6N2+ 1 142.0525 -2.05
144.0213 C6H7ClNO+ 1 144.0211 1.81
152.0267 C8H7ClN+ 1 152.0262 3.78
164.0266 C9H7ClN+ 1 164.0262 2.71
165.0214 C8H6ClN2+ 2 165.0214 0.04
184.0868 C11H10N3+ 1 184.0869 -0.67
185.0955 C11H11N3+ 2 185.0947 4.05
191.0372 C10H8ClN2+ 2 191.0371 0.83
206.0475 C13H6N2O+ 2 206.0475 0.25
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
53.0387 217165.3 34
54.0339 317669.7 49
54.0465 88164.6 13
55.0417 108183.6 16
55.0542 253370 39
56.0496 147204.3 23
63.023 525672.4 82
65.0386 404170.1 63
66.0465 206201.7 32
67.0417 347345.2 54
67.0543 274961.6 43
68.0495 329028.2 51
69.0336 123439.5 19
72.984 879833.5 138
77.0387 76876.6 12
78.034 247396.1 38
79.0543 200460.5 31
80.0496 844442.2 132
81.0449 263163.1 41
81.0575 292343.4 45
82.0527 228874.4 35
82.0652 550667.7 86
83.0605 179445.4 28
84.0682 118721.2 18
90.0339 3038308 477
91.0418 652833.8 102
93.0452 89710.2 14
94.0651 796818.6 125
95.0607 335196.7 52
95.0733 119081.8 18
96.0444 171568 26
98.9997 2727006 428
102.0341 70293.2 11
104.0496 369787.4 58
106.0653 282359.9 44
107.0607 259716.4 40
108.0683 649929.3 102
108.0812 131435.2 20
109.0762 126386.3 19
116.0496 140110.9 21
117.0576 234475.6 36
121.0761 2514280 394
122.0838 150699.3 23
123.0555 118998.6 18
123.0917 975071.2 153
126.0106 6363201.5 999
128.0494 113864.3 17
129.0446 106961.1 16
131.0605 70958.7 11
139.0058 149164.1 23
142.0523 153561.8 24
144.0213 214459.8 33
152.0267 64011.6 10
164.0266 86990.9 13
165.0214 207188.5 32
184.0868 229380.3 36
185.0955 108294.5 17
191.0372 113377.6 17
206.0475 168665.7 26
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