ACCESSION: MSBNK-Eawag-EQ01122009
RECORD_TITLE: Cycloxaprid; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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: splash10-00di-9000000000-df3876636b3565f9d539
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -1.08
52.0181 C3H2N+ 1 52.0182 -1.3
53.0385 C4H5+ 1 53.0386 -1.83
54.034 C3H4N+ 1 54.0338 2.43
56.0495 C3H6N+ 1 56.0495 0.1
63.0229 C5H3+ 1 63.0229 -0.06
64.0181 C4H2N+ 1 64.0182 -0.54
64.0309 C5H4+ 1 64.0308 2.99
65.0386 C5H5+ 1 65.0386 0.55
66.0339 C4H4N+ 1 66.0338 1.21
66.0465 C5H6+ 1 66.0464 1.52
67.0417 C4H5N+ 1 67.0417 0.8
67.0543 C5H7+ 1 67.0542 1.78
68.0496 C4H6N+ 1 68.0495 1.51
72.984 C3H2Cl+ 1 72.984 0.2
76.0184 C5H2N+ 1 76.0182 2.76
77.0387 C6H5+ 1 77.0386 1.84
78.0338 C5H4N+ 1 78.0338 -0.16
80.0495 C5H6N+ 1 80.0495 -0.08
81.0448 C4H5N2+ 1 81.0447 0.57
82.0651 C5H8N+ 1 82.0651 0.03
89.0386 C7H5+ 1 89.0386 0.17
90.0339 C6H4N+ 1 90.0338 0.93
91.0418 C6H5N+ 1 91.0417 1.13
93.0445 C5H5N2+ 1 93.0447 -1.92
94.0654 C6H8N+ 1 94.0651 3.12
96.0445 C5H6NO+ 2 96.0444 1.3
98.9996 C5H4Cl+ 1 98.9996 0.42
102.0341 C7H4N+ 1 102.0338 2.99
104.0496 C7H6N+ 1 104.0495 1.29
105.0448 C6H5N2+ 1 105.0447 1.03
107.0607 C6H7N2+ 1 107.0604 2.83
108.0683 C6H8N2+ 1 108.0682 0.49
116.0493 C8H6N+ 1 116.0495 -1.54
121.0761 C7H9N2+ 1 121.076 0.88
126.0106 C6H5ClN+ 2 126.0105 0.56
129.0444 C8H5N2+ 1 129.0447 -2.59
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
51.0229 351667.6 71
52.0181 153234.2 31
53.0385 350653.6 71
54.034 365343 74
56.0495 100018.4 20
63.0229 1731131.6 354
64.0181 439427.2 89
64.0309 197673 40
65.0386 374342.5 76
66.0339 75425.2 15
66.0465 97124.7 19
67.0417 173992.7 35
67.0543 146987.5 30
68.0496 256037.1 52
72.984 4879556.5 999
76.0184 137201.9 28
77.0387 146766.4 30
78.0338 504409.9 103
80.0495 627564.7 128
81.0448 112072.3 22
82.0651 87641.8 17
89.0386 213174 43
90.0339 1060115.8 217
91.0418 457298.4 93
93.0445 118409.5 24
94.0654 182160.8 37
96.0445 354471.5 72
98.9996 1704298.6 348
102.0341 121835 24
104.0496 98728.7 20
105.0448 77267.9 15
107.0607 168235.3 34
108.0683 92536.3 18
116.0493 111493.1 22
121.0761 704278.7 144
126.0106 240344.7 49
129.0444 82992 16
//
