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Copy pathMSBNK-CASMI_2016-SM840601.txt
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MSBNK-CASMI_2016-SM840601.txt
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ACCESSION: MSBNK-CASMI_2016-SM840601
RECORD_TITLE: Fenpropimorph; 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 8406
CH$NAME: Fenpropimorph
CH$NAME: (2R,6S)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H33NO
CH$EXACT_MASS: 303.25621
CH$SMILES: CC(CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C
CH$IUPAC: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+
CH$LINK: CAS 67564-91-4
CH$LINK: KEGG C18787
CH$LINK: PUBCHEM CID:93365
CH$LINK: INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N
CH$LINK: CHEMSPIDER 84290
CH$LINK: COMPTOX DTXSID4034601
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.520 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 298.2738
MS$FOCUSED_ION: PRECURSOR_M/Z 304.2635
MS$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: splash10-0udi-0209000000-4cdeb4c13b6aeacc5fdf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0497 C3H6N+ 1 56.0495 3.79
57.0701 C4H9+ 1 57.0699 3.61
58.0653 C3H8N+ 1 58.0651 3.48
59.0493 C3H7O+ 1 59.0491 3.28
70.0652 C4H8N+ 1 70.0651 1.27
72.0809 C4H10N+ 1 72.0808 1.29
81.0698 C6H9+ 1 81.0699 -0.57
86.0964 C5H12N+ 1 86.0964 -0.68
88.0758 C4H10NO+ 1 88.0757 1.18
91.0542 C7H7+ 1 91.0542 -0.42
98.0965 C6H12N+ 1 98.0964 0.36
100.1121 C6H14N+ 1 100.1121 -0.19
102.0913 C5H12NO+ 1 102.0913 -0.18
105.0699 C8H9+ 1 105.0699 0.12
107.0855 C8H11+ 1 107.0855 0.13
112.1122 C7H14N+ 1 112.1121 0.86
116.107 C6H14NO+ 1 116.107 0.46
119.0855 C9H11+ 1 119.0855 0.16
130.1227 C7H16NO+ 1 130.1226 0.37
132.0934 C10H12+ 1 132.0934 0.35
147.1168 C11H15+ 1 147.1168 0.04
161.1326 C12H17+ 1 161.1325 0.97
189.1638 C14H21+ 1 189.1638 0.05
248.2008 C16H26NO+ 1 248.2009 -0.2
304.2637 C20H34NO+ 1 304.2635 0.64
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
56.0497 346169.1 1
57.0701 8177559 29
58.0653 431137 1
59.0493 674187.9 2
70.0652 1027561.8 3
72.0809 1339608.6 4
81.0698 344935.2 1
86.0964 295455.8 1
88.0758 763760.5 2
91.0542 1431345.5 5
98.0965 12659421 45
100.1121 367815.1 1
102.0913 1175719.4 4
105.0699 3611253.5 12
107.0855 488215.2 1
112.1122 568346.2 2
116.107 12340325 43
119.0855 4430296.5 15
130.1227 17522074 62
132.0934 2212662 7
147.1168 41210912 146
161.1326 1358704.8 4
189.1638 1618989.4 5
248.2008 399032.6 1
304.2637 280585792 999
//