MassBank Record: EQ303301



 Alanycarb; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ303301
RECORD_TITLE: Alanycarb; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3033

CH$NAME: Alanycarb CH$NAME: 5-Oxa-2,8-dithia-4,7,9-triazadodec-3-en-12-oic acid, 3,7-dimethyl-6-oxo-9-(phenylmethyl)-, ethyl ester, (Z)- CH$NAME: 3-[[[methyl-[[(Z)-1-(methylthio)ethylideneamino]oxy-oxomethyl]amino]thio]-(phenylmethyl)amino]propanoic acid ethyl ester CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H25N3O4S2 CH$EXACT_MASS: 399.12865 CH$SMILES: O=C(OCC)CCN(SN(C(=O)O\N=C(/SC)C)C)Cc1ccccc1 CH$IUPAC: InChI=1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14- CH$LINK: CAS 83130-01-2 CH$LINK: PUBCHEM CID:9576091 CH$LINK: INCHIKEY GMAUQNJOSOMMHI-JXAWBTAJSA-N CH$LINK: CHEMSPIDER 7850539
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 12.8 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 238.0897 MS$FOCUSED_ION: PRECURSOR_M/Z 400.1359 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-000i-1390000000-534bb69cac49e6368f50 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0056 CH5OS+ 1 65.0056 0.12 73.0282 C3H5O2+ 1 73.0284 -2.27 88.0215 C3H6NS+ 1 88.0215 -0.3 91.0542 C7H7+ 1 91.0542 -0.73 94.962 CH3OS2+ 1 94.962 -0.03 101.0597 C5H9O2+ 1 101.0597 -0.16 106.0321 C3H8NOS+ 1 106.0321 0.08 106.0651 C7H8N+ 1 106.0651 0.04 107.9937 C2H6NS2+ 1 107.9936 0.76 115.0542 C9H7+ 2 115.0542 -0.67 116.0706 C5H10NO2+ 1 116.0706 -0.39 117.0699 C9H9+ 1 117.0699 0.46 123.0262 C7H7S+ 1 123.0263 -0.87 135.9886 C3H6NOS2+ 1 135.9885 0.65 136.0209 C7H6NS+ 1 136.0215 -4.39 138.0372 C7H8NS+ 1 138.0372 0.1 145.1012 C11H13+ 2 145.1012 -0.12 150.0373 C8H8NS+ 3 150.0372 0.42 164.0527 C9H10NS+ 2 164.0528 -0.83 189.0912 C12H13O2+ 2 189.091 0.81 192.0477 C10H10NOS+ 3 192.0478 -0.16 206.1176 C12H16NO2+ 2 206.1176 0.17 208.1332 C12H18NO2+ 2 208.1332 0.12 209.063 C11H13O2S+ 2 209.0631 -0.42 210.0584 C10H12NO2S+ 2 210.0583 0.16 238.0896 C12H16NO2S+ 2 238.0896 -0.11 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 65.0056 61969.3 1 73.0282 364794.5 10 88.0215 176972.8 5 91.0542 6467292.9 191 94.962 50543.5 1 101.0597 1045120.3 30 106.0321 81863.3 2 106.0651 125426.8 3 107.9937 133551.2 3 115.0542 55966.8 1 116.0706 339216.9 10 117.0699 101310.8 2 123.0262 1048147.4 30 135.9886 339386.2 10 136.0209 44901.2 1 138.0372 6721117.6 198 145.1012 71596.3 2 150.0373 3943706.1 116 164.0527 132950.2 3 189.0912 271912.8 8 192.0477 1641395.1 48 206.1176 1553865.1 45 208.1332 2034774.4 60 209.063 112355 3 210.0584 132778.1 3 238.0896 33819284.3 999 //