ACCESSION: MSBNK-Eawag-EQ303302
RECORD_TITLE: Alanycarb; LC-ESI-QFT; MS2; CE: 30; 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 30 (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$SPLASH: splash10-0f76-5900000000-251a23526aec263f5ad0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 0.52
59.9902 CH2NS+ 1 59.9902 -0.11
62.006 CH4NS+ 1 62.0059 1.35
65.0057 CH5OS+ 1 65.0056 2.27
65.0386 C5H5+ 1 65.0386 0.51
73.0284 C3H5O2+ 1 73.0284 -0.22
74.0601 C3H8NO+ 1 74.06 1.08
78.9671 CH3S2+ 1 78.9671 -0.11
88.0216 C3H6NS+ 1 88.0215 0.38
91.0542 C7H7+ 1 91.0542 -0.18
94.962 CH3OS2+ 1 94.962 0.49
101.0597 C5H9O2+ 1 101.0597 0.34
102.0009 C3H4NOS+ 1 102.0008 0.58
104.0495 C7H6N+ 1 104.0495 0.14
106.0322 C3H8NOS+ 1 106.0321 0.37
106.0652 C7H8N+ 1 106.0651 0.51
107.9937 C2H6NS2+ 1 107.9936 0.86
109.0105 C6H5S+ 1 109.0106 -1.35
111.0262 C6H7S+ 1 111.0263 -0.61
115.0542 C9H7+ 2 115.0542 -0.67
116.0706 C5H10NO2+ 1 116.0706 -0.13
117.0698 C9H9+ 2 117.0699 -0.91
118.0648 C8H8N+ 2 118.0651 -2.42
120.0809 C8H10N+ 1 120.0808 0.7
121.0104 C7H5S+ 1 121.0106 -2.21
122.0181 C7H6S+ 1 122.0185 -2.97
123.0262 C7H7S+ 1 123.0263 -0.47
130.0652 C9H8N+ 1 130.0651 0.57
135.0261 C8H7S+ 2 135.0263 -1.69
135.0805 C9H11O+ 2 135.0804 0.06
135.9886 C3H6NOS2+ 1 135.9885 0.79
136.0218 C7H6NS+ 2 136.0215 1.79
137.029 C7H7NS+ 1 137.0294 -2.79
137.0421 C8H9S+ 1 137.0419 0.89
138.0372 C7H8NS+ 1 138.0372 0.31
145.1014 C11H13+ 1 145.1012 1.4
147.0264 C9H7S+ 1 147.0263 0.9
149.0421 C9H9S+ 1 149.0419 0.89
150.0373 C8H8NS+ 3 150.0372 0.49
159.0679 C10H9NO+ 3 159.0679 0.09
160.0758 C10H10NO+ 2 160.0757 0.44
163.0209 C9H7OS+ 2 163.0212 -1.79
164.0529 C9H10NS+ 3 164.0528 0.02
189.0915 C12H13O2+ 1 189.091 2.66
192.0478 C10H10NOS+ 3 192.0478 0.1
206.1177 C12H16NO2+ 2 206.1176 0.56
208.1333 C12H18NO2+ 2 208.1332 0.41
209.0632 C11H13O2S+ 2 209.0631 0.54
210.0587 C10H12NO2S+ 1 210.0583 1.97
238.0897 C12H16NO2S+ 2 238.0896 0.18
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
55.0179 30193.2 1
59.9902 105467.1 6
62.006 24901.2 1
65.0057 16273.7 1
65.0386 103930.5 6
73.0284 2399878.9 152
74.0601 16267.9 1
78.9671 65698.7 4
88.0216 243773.1 15
91.0542 15743602.1 999
94.962 177016.9 11
101.0597 3393657.2 215
102.0009 47781 3
104.0495 63488.4 4
106.0322 137246.5 8
106.0652 150695.7 9
107.9937 178445.4 11
109.0105 21999.7 1
111.0262 63556 4
115.0542 72436.3 4
116.0706 335287.1 21
117.0698 150793.8 9
118.0648 61767.7 3
120.0809 181094.4 11
121.0104 30878.7 1
122.0181 22893.3 1
123.0262 4681258.5 297
130.0652 22025.9 1
135.0261 60049.5 3
135.0805 16904.7 1
135.9886 89992.2 5
136.0218 58163.5 3
137.029 18760.2 1
137.0421 78337.4 4
138.0372 10916487 692
145.1014 57298.2 3
147.0264 23920.7 1
149.0421 33641.1 2
150.0373 9612249.5 609
159.0679 119204.6 7
160.0758 55165.9 3
163.0209 19895.3 1
164.0529 706632.4 44
189.0915 29130.2 1
192.0478 1928262.4 122
206.1177 420347 26
208.1333 369418.7 23
209.0632 92521.3 5
210.0587 32306.1 2
238.0897 2551700.9 161
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