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Copy pathMSBNK-CASMI_2016-SM845003.txt
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MSBNK-CASMI_2016-SM845003.txt
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ACCESSION: MSBNK-CASMI_2016-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, 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 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$LINK: CHEMSPIDER 2627
CH$LINK: COMPTOX DTXSID7020764
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 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
//