ACCESSION: MSBNK-Eawag-EQ303306
RECORD_TITLE: Alanycarb; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, 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
CH$LINK: COMPTOX
DTXSID5058195
AC$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 90 (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$SPLASH: splash10-0006-9200000000-7afe8d16be76df232957
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.9903 CH2NS+ 1 59.9902 0.73
62.0059 CH4NS+ 1 62.0059 -0.27
63.0229 C5H3+ 1 63.0229 -0.74
65.0386 C5H5+ 1 65.0386 0.21
73.0284 C3H5O2+ 1 73.0284 -0.35
74.0059 C2H4NS+ 1 74.0059 0.72
78.0464 C6H6+ 1 78.0464 -0.53
78.967 CH3S2+ 1 78.9671 -0.49
79.0543 C6H7+ 1 79.0542 0.42
88.0216 C3H6NS+ 1 88.0215 0.49
89.0387 C7H5+ 1 89.0386 1.72
91.0542 C7H7+ 1 91.0542 -0.18
95.0491 C6H7O+ 1 95.0491 -0.22
104.0495 C7H6N+ 1 104.0495 0.62
105.0447 C6H5N2+ 1 105.0447 -0.23
105.07 C8H9+ 1 105.0699 1.36
106.0651 C7H8N+ 1 106.0651 0.14
109.0107 C6H5S+ 1 109.0106 0.21
111.0263 C6H7S+ 1 111.0263 0.02
117.0573 C8H7N+ 1 117.0573 0.17
118.0651 C8H8N+ 1 118.0651 0.04
121.0106 C7H5S+ 1 121.0106 -0.23
122.0185 C7H6S+ 1 122.0185 -0.02
123.0262 C7H7S+ 1 123.0263 -0.47
130.0652 C9H8N+ 1 130.0651 0.8
134.0061 C7H4NS+ 2 134.0059 1.44
136.0217 C7H6NS+ 2 136.0215 0.91
138.0373 C7H8NS+ 1 138.0372 0.39
150.0373 C8H8NS+ 3 150.0372 0.62
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
59.9903 1574526.5 77
62.0059 153134.3 7
63.0229 89428.6 4
65.0386 1822525.4 90
73.0284 3341694.7 165
74.0059 20951 1
78.0464 79035.7 3
78.967 68887.3 3
79.0543 208361.9 10
88.0216 98351.6 4
89.0387 23753.6 1
91.0542 20216618.4 999
95.0491 463730.4 22
104.0495 460913.2 22
105.0447 149320.1 7
105.07 30700.4 1
106.0651 131682.9 6
109.0107 307638.6 15
111.0263 276003.6 13
117.0573 134555.6 6
118.0651 64457.7 3
121.0106 539509.9 26
122.0185 809987.6 40
123.0262 2405443.7 118
130.0652 83197.6 4
134.0061 22470.9 1
136.0217 223960.4 11
138.0373 515677.8 25
150.0373 653921.7 32
//
