ACCESSION: MSBNK-Eawag-EQ303305
RECORD_TITLE: Alanycarb; LC-ESI-QFT; MS2; CE: 75; 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 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
//
