ACCESSION: MSBNK-Eawag-EQ01122006
RECORD_TITLE: Cycloxaprid; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-00b9-2910000000-37d24e38d1e4485da2ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 0.24
55.0543 C4H7+ 1 55.0542 1.85
56.0497 C3H6N+ 1 56.0495 3.84
65.0386 C5H5+ 1 65.0386 0.09
67.0416 C4H5N+ 1 67.0417 -1.02
67.0542 C5H7+ 1 67.0542 0.19
69.0335 C4H5O+ 1 69.0335 0.62
79.0545 C6H7+ 1 79.0542 3.12
80.0495 C5H6N+ 1 80.0495 0.02
80.062 C6H8+ 1 80.0621 -0.11
81.0446 C4H5N2+ 1 81.0447 -1.31
81.0574 C5H7N+ 1 81.0573 1.67
82.0524 C4H6N2+ 1 82.0525 -2.08
82.0651 C5H8N+ 1 82.0651 0.21
83.0604 C4H7N2+ 1 83.0604 0.47
84.0682 C4H8N2+ 1 84.0682 -0.21
90.034 C6H4N+ 1 90.0338 1.52
94.0652 C6H8N+ 1 94.0651 0.37
95.0607 C5H7N2+ 1 95.0604 3.07
95.0729 C6H9N+ 1 95.073 -0.57
98.9997 C5H4Cl+ 1 98.9996 0.58
104.0492 C7H6N+ 1 104.0495 -2.38
106.0652 C7H8N+ 1 106.0651 0.65
107.0604 C6H7N2+ 1 107.0604 -0.02
107.0728 C7H9N+ 1 107.073 -1.47
108.0681 C6H8N2+ 1 108.0682 -0.57
108.0805 C7H10N+ 1 108.0808 -2.43
109.0759 C6H9N2+ 1 109.076 -0.83
109.0886 C7H11N+ 1 109.0886 -0.29
121.0761 C7H9N2+ 1 121.076 0.82
122.0838 C7H10N2+ 1 122.0838 -0.11
123.0552 C6H7N2O+ 2 123.0553 -0.77
123.0918 C7H11N2+ 1 123.0917 0.83
126.0106 C6H5ClN+ 2 126.0105 0.62
133.0761 C8H9N2+ 1 133.076 0.29
136.087 C7H10N3+ 1 136.0869 0.37
138.0661 C6H8N3O+ 2 138.0662 -0.97
140.0263 C7H7ClN+ 2 140.0262 0.97
144.0206 C6H7ClNO+ 2 144.0211 -3.06
151.0866 C8H11N2O+ 2 151.0866 0.2
152.0261 C8H7ClN+ 2 152.0262 -0.03
165.0212 C8H6ClN2+ 2 165.0214 -0.98
167.0369 C8H8ClN2+ 2 167.0371 -1.13
184.0868 C11H10N3+ 1 184.0869 -0.84
185.0943 C11H11N3+ 1 185.0947 -2.22
191.0372 C10H8ClN2+ 2 191.0371 0.51
194.0481 C9H9ClN3+ 2 194.048 0.8
206.0477 C10H9ClN3+ 2 206.048 -1.08
208.0639 C10H11ClN3+ 3 208.0636 1.67
220.0636 C11H11ClN3+ 2 220.0636 0.14
234.08 C12H13ClN3+ 2 234.0793 3.06
248.0949 C13H15ClN3+ 1 248.0949 -0.18
276.09 C14H15ClN3O+ 1 276.0898 0.51
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
54.0338 141467.7 14
55.0543 141097.7 14
56.0497 104671.3 10
65.0386 115796 11
67.0416 263959.9 26
67.0542 247969.9 24
69.0335 197990.6 19
79.0545 114047 11
80.0495 555386.2 55
80.062 68320.8 6
81.0446 271075.4 26
81.0574 340249.4 33
82.0524 144064.7 14
82.0651 423165.3 42
83.0604 219037.7 21
84.0682 157417.8 15
90.034 935674.1 93
94.0652 881097.4 87
95.0607 419575.2 41
95.0729 540724.5 53
98.9997 505314.5 50
104.0492 124126.9 12
106.0652 390491.3 38
107.0604 290760.1 28
107.0728 152462.2 15
108.0681 463702.4 46
108.0805 373556.9 37
109.0759 224410.5 22
109.0886 176221.9 17
121.0761 2204092.8 219
122.0838 445779.9 44
123.0552 210710.4 20
123.0918 2581826 257
126.0106 10035446 999
133.0761 241907.2 24
136.087 124096 12
138.0661 114241.1 11
140.0263 171180.8 17
144.0206 120130.8 11
151.0866 1336035.1 132
152.0261 154877.4 15
165.0212 131440.7 13
167.0369 127369.9 12
184.0868 149391.8 14
185.0943 369912.5 36
191.0372 120260.7 11
194.0481 186300.9 18
206.0477 195472.4 19
208.0639 535793.2 53
220.0636 1309467.8 130
234.08 230875 22
248.0949 661296.1 65
276.09 238504.5 23
//
