ACCESSION: MSBNK-CASMI_2016-SM821102
RECORD_TITLE: 3-Iodopropynyl butylcarbamate; 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 8211
CH$NAME: 3-Iodopropynyl butylcarbamate
CH$NAME: 3-iodoprop-1-ynyl N-butylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H12INO2
CH$EXACT_MASS: 280.99128
CH$SMILES: CCCCNC(=O)OC#CCI
CH$IUPAC: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,5-6H2,1H3,(H,10,11)
CH$LINK: CAS
55406-53-6
CH$LINK: PUBCHEM
CID:9921791
CH$LINK: INCHIKEY
DNKGZSOYWMQDTK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8097426
CH$LINK: COMPTOX
DTXSID50432872
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 10.162 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 192.1381
MS$FOCUSED_ION: PRECURSOR_M/Z 281.9986
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$SPLASH: splash10-03di-2900000000-983b846e9e195f6b103d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0181 C3H3O+ 1 55.0178 4.6
57.0701 C4H9+ 1 57.0699 3.95
68.0497 C4H6N+ 1 68.0495 2.62
74.0237 C2H4NO2+ 1 74.0237 1.15
86.0965 C5H12N+ 1 86.0964 1
88.0393 C3H6NO2+ 1 88.0393 0.23
96.0808 C6H10N+ 1 96.0808 0.22
100.0758 C5H10NO+ 1 100.0757 1.19
116.0708 C5H10NO2+ 1 116.0706 1.52
126.9037 I+ 1 126.9039 -1.44
155.0942 C8H13NO2+ 1 155.0941 0.81
164.9198 C3H2I+ 1 164.9196 1.13
166.9353 C3H4I+ 1 166.9352 0.25
181.9465 C3H5IN+ 1 181.9461 1.96
182.9301 C3H4IO+ 1 182.9301 -0.25
238.0091 C7H13IN+ 1 238.0087 1.76
281.999 C8H13INO2+ 1 281.9986 1.43
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
55.0181 562611.6 24
57.0701 6007963 256
68.0497 68119.4 2
74.0237 116784.4 4
86.0965 175361.7 7
88.0393 59584.4 2
96.0808 52601.8 2
100.0758 121395.1 5
116.0708 70861.2 3
126.9037 63165.7 2
155.0942 271445.2 11
164.9198 23397990 999
166.9353 89747.5 3
181.9465 67616.7 2
182.9301 63219.9 2
238.0091 40795.1 1
281.999 555894.5 23
//
