ACCESSION: MSBNK-Eawag-EQ01122005
RECORD_TITLE: Cycloxaprid; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-00b9-1940000000-0ca8c20883117f1a1bcc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0417 C4H5N+ 1 67.0417 0.12
67.054 C5H7+ 1 67.0542 -2.65
68.0495 C4H6N+ 1 68.0495 0.95
80.0494 C5H6N+ 1 80.0495 -0.55
80.0621 C6H8+ 1 80.0621 0.65
81.0445 C4H5N2+ 1 81.0447 -2.63
81.0572 C5H7N+ 1 81.0573 -0.87
82.0524 C4H6N2+ 1 82.0525 -1.52
82.0651 C5H8N+ 1 82.0651 0.21
83.0602 C4H7N2+ 1 83.0604 -2.28
84.068 C4H8N2+ 1 84.0682 -2.12
85.076 C4H9N2+ 1 85.076 0.01
90.0337 C6H4N+ 1 90.0338 -1.87
94.0651 C6H8N+ 1 94.0651 0.04
95.0604 C5H7N2+ 1 95.0604 0.74
95.0729 C6H9N+ 1 95.073 -0.81
98.9998 C5H4Cl+ 1 98.9996 1.81
106.0651 C7H8N+ 1 106.0651 -0.71
107.0731 C7H9N+ 1 107.073 1.59
108.0679 C6H8N2+ 1 108.0682 -2.54
108.0807 C7H10N+ 1 108.0808 -0.52
109.0762 C6H9N2+ 1 109.076 2.04
109.0885 C7H11N+ 1 109.0886 -1.2
121.076 C7H9N2+ 1 121.076 0.06
122.0836 C7H10N2+ 1 122.0838 -1.99
123.0917 C7H11N2+ 1 123.0917 0.03
126.0105 C6H5ClN+ 2 126.0105 0.25
133.0764 C8H9N2+ 1 133.076 2.59
136.087 C7H10N3+ 1 136.0869 0.7
137.1072 C8H13N2+ 1 137.1073 -0.75
138.066 C6H8N3O+ 2 138.0662 -1.2
151.0866 C8H11N2O+ 2 151.0866 0.2
164.0265 C9H7ClN+ 2 164.0262 1.87
165.0208 C11H3NO+ 2 165.0209 -0.99
167.0374 C8H8ClN2+ 1 167.0371 2.16
184.0868 C11H10N3+ 1 184.0869 -0.92
185.0947 C11H11N3+ 1 185.0947 -0.24
191.0373 C10H8ClN2+ 2 191.0371 1.07
192.0321 C9H7ClN3+ 2 192.0323 -0.97
194.048 C9H9ClN3+ 2 194.048 0.41
206.0484 C10H9ClN3+ 3 206.048 2.18
208.0637 C10H11ClN3+ 2 208.0636 0.35
214.1339 C13H16N3+ 1 214.1339 -0.11
220.0637 C11H11ClN3+ 2 220.0636 0.55
232.0641 C14H13ClO+ 2 232.0649 -3.45
234.0799 C12H13ClN3+ 2 234.0793 2.6
248.059 C14H13ClO2+ 2 248.0599 -3.53
248.095 C13H15ClN3+ 1 248.0949 0.32
276.0903 C14H15ClN3O+ 1 276.0898 1.62
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
67.0417 150384.4 18
67.054 96048.3 11
68.0495 123971.5 14
80.0494 202127.2 24
80.0621 122797 14
81.0445 166868.4 20
81.0572 279280.2 33
82.0524 87022.8 10
82.0651 422849.7 50
83.0602 184898.1 22
84.068 262955.8 31
85.076 90524.4 10
90.0337 343950.6 41
94.0651 776428.6 93
95.0604 328212 39
95.0729 633036.2 76
98.9998 111557 13
106.0651 255100.1 30
107.0731 295028.2 35
108.0679 171955.6 20
108.0807 331649.6 39
109.0762 263687.1 31
109.0885 431147.7 51
121.076 1462963.2 176
122.0836 495575.7 59
123.0917 3357731 404
126.0105 8288889.5 999
133.0764 249229.2 30
136.087 194598.5 23
137.1072 145121.8 17
138.066 138497 16
151.0866 3199518 385
164.0265 164301.1 19
165.0208 89144.9 10
167.0374 230685 27
184.0868 117061.5 14
185.0947 276474.7 33
191.0373 146160.4 17
192.0321 177087 21
194.048 237696.2 28
206.0484 213917.6 25
208.0637 977185.8 117
214.1339 175144.2 21
220.0637 2676154.8 322
232.0641 101935.3 12
234.0799 807139.2 97
248.059 659498.3 79
248.095 2639234 318
276.0903 1788351.9 215
//
