MassBank Record: EQ303305



 Alanycarb; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ303305
RECORD_TITLE: Alanycarb; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$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: splash10-0006-9300000000-a89faabc3ec8bd64b799 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.9903 CH2NS+ 1 59.9902 0.73 62.0059 CH4NS+ 1 62.0059 0.7 63.0229 C5H3+ 1 63.0229 -0.42 65.0386 C5H5+ 1 65.0386 0.21 73.0284 C3H5O2+ 1 73.0284 -0.35 74.0059 C2H4NS+ 1 74.0059 0.59 77.0384 C6H5+ 1 77.0386 -1.9 78.0466 C6H6+ 1 78.0464 2.16 78.967 CH3S2+ 1 78.9671 -0.61 79.0543 C6H7+ 1 79.0542 0.42 88.0216 C3H6NS+ 1 88.0215 0.49 88.0395 C3H6NO2+ 1 88.0393 2.22 91.0542 C7H7+ 1 91.0542 -0.18 94.962 CH3OS2+ 1 94.962 0.18 95.0491 C6H7O+ 1 95.0491 -0.64 101.0597 C5H9O2+ 1 101.0597 -0.16 104.0495 C7H6N+ 1 104.0495 0.04 105.0448 C6H5N2+ 1 105.0447 0.34 105.07 C8H9+ 1 105.0699 1.27 106.0323 C3H8NOS+ 1 106.0321 1.59 106.0651 C7H8N+ 1 106.0651 -0.24 109.0107 C6H5S+ 1 109.0106 0.48 111.0263 C6H7S+ 1 111.0263 -0.25 117.0573 C8H7N+ 1 117.0573 0.34 118.0649 C8H8N+ 2 118.0651 -1.91 121.0107 C7H5S+ 1 121.0106 0.19 122.0185 C7H6S+ 1 122.0185 -0.1 123.0263 C7H7S+ 1 123.0263 -0.39 130.0651 C9H8N+ 2 130.0651 -0.2 131.0732 C9H9N+ 1 131.073 1.9 136.0215 C7H6NS+ 1 136.0215 -0.49 137.0419 C8H9S+ 2 137.0419 -0.2 138.0372 C7H8NS+ 1 138.0372 0.24 150.0373 C8H8NS+ 3 150.0372 0.49 159.0679 C10H9NO+ 3 159.0679 0.53 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 59.9903 1580321.4 77 62.0059 141869.9 6 63.0229 55344.8 2 65.0386 882107.7 43 73.0284 4576763.5 224 74.0059 50516.2 2 77.0384 23360.7 1 78.0466 25032.2 1 78.967 105856 5 79.0543 132531.5 6 88.0216 132912.4 6 88.0395 25385.2 1 91.0542 20408562.8 999 94.962 76059.9 3 95.0491 267991.9 13 101.0597 126210.2 6 104.0495 379241 18 105.0448 58550.1 2 105.07 29766.8 1 106.0323 29982 1 106.0651 108624.6 5 109.0107 241305.4 11 111.0263 412661 20 117.0573 85464.1 4 118.0649 124895.5 6 121.0107 311680.9 15 122.0185 530692.9 25 123.0263 3784715 185 130.0651 95512.8 4 131.0732 22749.7 1 136.0215 143244.1 7 137.0419 104748.8 5 138.0372 1689235.1 82 150.0373 2091152.8 102 159.0679 23375.6 1 //