ACCESSION: MSBNK-CASMI_2016-SM838703
RECORD_TITLE: Propoxycarbazone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8387
CH$NAME: Propoxycarbazone
CH$NAME: methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H18N4O7S
CH$EXACT_MASS: 398.08962
CH$SMILES: CCCOC1=NN(C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)C(=O)N1C
CH$IUPAC: InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21)
CH$LINK: CAS
145026-81-9
CH$LINK: PUBCHEM
CID:177355
CH$LINK: INCHIKEY
JTHMVYBOQLDDIY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
154427
CH$LINK: COMPTOX
DTXSID8037704
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.220 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 278.1052
MS$FOCUSED_ION: PRECURSOR_M/Z 399.0969
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 2.3.1
PK$SPLASH: splash10-066s-0900000000-bfcac62c9c4c3e044615
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0388 C4H5+ 1 53.0386 4.05
58.0289 C2H4NO+ 1 58.0287 2.78
59.0241 CH3N2O+ 1 59.024 2.47
71.0605 C3H7N2+ 1 71.0604 1.16
77.0386 C6H5+ 1 77.0386 0.12
78.9848 CH3O2S+ 1 78.9848 0.08
79.0542 C6H7+ 1 79.0542 0.14
81.0335 C5H5O+ 1 81.0335 0.19
84.0445 C4H6NO+ 1 84.0444 1.31
90.0338 C6H4N+ 1 90.0338 0.05
92.0256 C6H4O+ 1 92.0257 -0.68
94.0414 C6H6O+ 1 94.0413 1.25
95.0491 C6H7O+ 1 95.0491 -0.04
97.0105 C5H5S+ 1 97.0106 -1.34
99.0553 C4H7N2O+ 1 99.0553 0.07
100.0755 C5H10NO+ 1 100.0757 -1.93
104.0257 C7H4O+ 1 104.0257 -0.02
105.0335 C7H5O+ 1 105.0335 0.34
105.0448 C6H5N2+ 1 105.0447 0.24
107.0492 C7H7O+ 1 107.0491 0.7
114.0298 C3H4N3O2+ 1 114.0298 0.38
116.0455 C3H6N3O2+ 1 116.0455 0.05
118.0288 C7H4NO+ 1 118.0287 0.11
120.0206 C7H4O2+ 1 120.0206 0.17
120.0443 C7H6NO+ 1 120.0444 -0.57
121.0284 C7H5O2+ 1 121.0284 0.36
128.0455 C4H6N3O2+ 1 128.0455 0.5
130.04 C7H4N3+ 1 130.04 -0.03
130.0611 C4H8N3O2+ 1 130.0611 0.36
133.0395 C7H5N2O+ 1 133.0396 -1.28
135.044 C8H7O2+ 2 135.0441 -0.25
138.0311 C7H6O3+ 1 138.0311 -0.61
141.0002 C6H5O2S+ 1 141.0005 -1.76
146.0236 C8H4NO2+ 3 146.0237 -0.17
151.9926 C7H4O2S+ 1 151.9927 -0.38
156.0768 C6H10N3O2+ 2 156.0768 0.38
158.0924 C6H12N3O2+ 2 158.0924 0.13
168.9954 C7H5O3S+ 1 168.9954 0.07
172.1082 C7H14N3O2+ 1 172.1081 1.11
173.0666 C5H9N4O3+ 1 173.0669 -1.71
174.0515 C5H8N3O4+ 2 174.0509 3.08
178.0496 C9H8NO3+ 2 178.0499 -1.45
184.0063 C7H6NO3S+ 2 184.0063 0.11
199.006 C8H7O4S+ 2 199.006 0.03
209.9856 C8H4NO4S+ 1 209.9856 -0.01
215.1139 C8H15N4O3+ 1 215.1139 0.19
217.0162 C8H9O5S+ 3 217.0165 -1.57
224.9967 C8H5N2O4S+ 1 224.9965 0.89
227.9962 C8H6NO5S+ 2 227.9961 0.17
231.0324 C9H11O5S+ 3 231.0322 0.89
242.0115 C9H8NO5S+ 3 242.0118 -0.96
268.0023 C9H6N3O5S+ 3 268.0023 0.14
282.018 C10H8N3O5S+ 2 282.0179 0.39
324.0647 C13H14N3O5S+ 2 324.0649 -0.65
325.0238 C11H9N4O6S+ 2 325.0237 0.29
367.0709 C14H15N4O6S+ 1 367.0707 0.58
399.097 C15H19N4O7S+ 1 399.0969 0.17
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
53.0388 339647.2 15
58.0289 771366.6 36
59.0241 84705.2 3
71.0605 101369.3 4
77.0386 602859.6 28
78.9848 186983 8
79.0542 893141.8 41
81.0335 130174.4 6
84.0445 21732.4 1
90.0338 1209749.4 56
92.0256 303801.5 14
94.0414 89450.6 4
95.0491 1448213.2 67
97.0105 21681.5 1
99.0553 377898.8 17
100.0755 23250.2 1
104.0257 38359.7 1
105.0335 239450.5 11
105.0448 495442.8 23
107.0492 198350.2 9
114.0298 1063578.4 49
116.0455 20875896 974
118.0288 44014.7 2
120.0206 422474.5 19
120.0443 87029.5 4
121.0284 27249.2 1
128.0455 142892.7 6
130.04 211324 9
130.0611 115812.9 5
133.0395 37115.5 1
135.044 9780600 456
138.0311 299776.9 13
141.0002 31281 1
146.0236 1446515.5 67
151.9926 28063.8 1
156.0768 461291.7 21
158.0924 14034470 654
168.9954 1210003 56
172.1082 160431 7
173.0666 37624.2 1
174.0515 37888.7 1
178.0496 22678.2 1
184.0063 33463.1 1
199.006 21405316 999
209.9856 5695301 265
215.1139 282349.7 13
217.0162 31671.3 1
224.9967 171969.2 8
227.9962 92916.8 4
231.0324 281732.6 13
242.0115 80575.5 3
268.0023 31308.4 1
282.018 501301.6 23
324.0647 71562.6 3
325.0238 1694867.4 79
367.0709 5948434 277
399.097 113190 5
//
