MassBank Record: SM845003



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


ACCESSION: SM845003
RECORD_TITLE: Chlorpropham; 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 8450

CH$NAME: Chlorpropham CH$NAME: propan-2-yl N-(3-chlorophenyl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H12ClNO2 CH$EXACT_MASS: 213.05566 CH$SMILES: CC(C)OC(=O)Nc1cccc(Cl)c1 CH$IUPAC: InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13) CH$LINK: CAS 101-21-3 CH$LINK: CHEBI 34630 CH$LINK: KEGG C14506 CH$LINK: PUBCHEM CID:2728 CH$LINK: INCHIKEY CWJSHJJYOPWUGX-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2627
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.506 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 289.1212 MS$FOCUSED_ION: PRECURSOR_M/Z 214.0629 MS$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: splash10-0597-9700000000-e996b4092445d0a0323e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0023 C3HO+ 1 53.0022 1.92 68.0246 C2H2N3+ 1 68.0243 3.48 69.0336 C4H5O+ 2 69.0335 2.18 71.0492 C4H7O+ 1 71.0491 0.66 71.0605 C3H7N2+ 1 71.0604 1.16 72.0445 C3H6NO+ 1 72.0444 1.09 77.0389 C6H5+ 1 77.0386 3.69 79.0543 C6H7+ 1 79.0542 1.01 81.0699 C6H9+ 1 81.0699 0.56 91.0544 C7H7+ 1 91.0542 1.76 93.0574 C6H7N+ 1 93.0573 1.47 94.0652 C6H8N+ 1 94.0651 0.47 95.0492 C6H7O+ 2 95.0491 0.36 95.0857 C7H11+ 1 95.0855 1.48 96.0557 C4H6N3+ 1 96.0556 0.43 99.0555 C4H7N2O+ 2 99.0553 1.85 105.0448 C6H5N2+ 1 105.0447 0.97 106.0652 C7H8N+ 1 106.0651 0.43 107.0855 C8H11+ 1 107.0855 0.13 109.0648 C7H9O+ 2 109.0648 0 109.1014 C8H13+ 1 109.1012 1.74 111.044 C6H7O2+ 2 111.0441 -0.53 124.087 C6H10N3+ 1 124.0869 0.87 126.0106 C6H5ClN+ 2 126.0105 0.48 134.0601 C8H8NO+ 1 134.06 0.52 137.0959 C9H13O+ 1 137.0961 -1.47 154.0055 C7H5ClNO+ 2 154.0054 0.57 171.0405 C3H10ClN3O3+ 1 171.0405 -0.24 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 53.0023 2249.1 10 68.0246 13888 61 69.0336 3511.1 15 71.0492 2887 12 71.0605 33195.4 147 72.0445 51831.7 230 77.0389 3113.3 13 79.0543 4526.5 20 81.0699 4377.4 19 91.0544 14046.2 62 93.0574 4548.3 20 94.0652 224170.9 999 95.0492 64699 288 95.0857 4948.8 22 96.0557 47692.3 212 99.0555 6703.2 29 105.0448 3327.9 14 106.0652 173403.9 772 107.0855 4248.4 18 109.0648 5878.7 26 109.1014 3601.1 16 111.044 3608.1 16 124.087 120299.8 536 126.0106 13715.4 61 134.0601 23494.8 104 137.0959 3057.8 13 154.0055 59416.2 264 171.0405 4811.1 21 //