ACCESSION: MSBNK-CASMI_2016-SM880402
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 8804
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 10.164 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 192.138
MS$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$SPLASH: splash10-03di-2900000000-42fa7f4e64a4ca7fd8b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0024 C3HO+ 1 53.0022 4.65
55.018 C3H3O+ 1 55.0178 3.63
57.07 C4H9+ 1 57.0699 3.01
68.0496 C4H6N+ 1 68.0495 2.17
74.0237 C2H4NO2+ 1 74.0237 0.63
86.0964 C5H12N+ 1 86.0964 -0.15
88.0394 C3H6NO2+ 1 88.0393 0.84
96.0808 C6H10N+ 1 96.0808 0.3
100.0756 C5H10NO+ 1 100.0757 -0.41
110.0965 C7H12N+ 1 110.0964 0.58
116.0706 C5H10NO2+ 1 116.0706 -0.39
126.9038 I+ 1 126.9039 -0.66
155.094 C8H13NO2+ 1 155.0941 -0.37
164.9196 C3H2I+ 1 164.9196 0.21
166.9352 C3H4I+ 1 166.9352 -0.39
181.9462 C3H5IN+ 1 181.9461 0.62
182.9301 C3H4IO+ 1 182.9301 0
238.0087 C7H13IN+ 1 238.0087 -0.03
281.9986 C8H13INO2+ 1 281.9986 0.24
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
53.0024 36924.9 1
55.018 594940.5 25
57.07 5691561.5 242
68.0496 43614.4 1
74.0237 155377.4 6
86.0964 154058.9 6
88.0394 63853.1 2
96.0808 54283.8 2
100.0756 136781.3 5
110.0965 35045.8 1
116.0706 61870.5 2
126.9038 61069.2 2
155.094 228859.1 9
164.9196 23471234 999
166.9352 98409.2 4
181.9462 51860.1 2
182.9301 42852.7 1
238.0087 37725.8 1
281.9986 627272.3 26
//
