MassBank Record: SM838703



 Propoxycarbazone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 154427
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 //