ACCESSION: MSBNK-Eawag-EQ303303
RECORD_TITLE: Alanycarb; LC-ESI-QFT; MS2; CE: 45; 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 45 (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$SPLASH: splash10-0006-9700000000-5f997501890ddf8028e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 0.89
59.9903 CH2NS+ 1 59.9902 0.73
62.0059 CH4NS+ 1 62.0059 0.38
65.0386 C5H5+ 1 65.0386 0.21
73.0284 C3H5O2+ 1 73.0284 -0.49
74.0058 C2H4NS+ 1 74.0059 -0.63
74.06 C3H8NO+ 1 74.06 -0.54
78.967 CH3S2+ 1 78.9671 -0.49
88.0215 C3H6NS+ 1 88.0215 -0.19
88.0392 C3H6NO2+ 1 88.0393 -0.74
91.0542 C7H7+ 1 91.0542 -0.29
94.962 CH3OS2+ 1 94.962 -0.24
95.0491 C6H7O+ 1 95.0491 0.09
101.0597 C5H9O2+ 1 101.0597 0.14
104.0495 C7H6N+ 1 104.0495 0.43
105.07 C8H9+ 1 105.0699 1.55
106.0321 C3H8NOS+ 1 106.0321 -0.48
106.0652 C7H8N+ 1 106.0651 0.8
107.9936 C2H6NS2+ 1 107.9936 0.11
109.0106 C6H5S+ 1 109.0106 0.02
111.0263 C6H7S+ 1 111.0263 0.2
115.0542 C9H7+ 1 115.0542 -0.23
116.0707 C5H10NO2+ 1 116.0706 0.39
117.0571 C8H7N+ 2 117.0573 -1.8
117.0697 C9H9+ 2 117.0699 -1.08
118.0652 C8H8N+ 1 118.0651 0.54
120.0807 C8H10N+ 2 120.0808 -0.46
121.0105 C7H5S+ 1 121.0106 -1.3
122.0184 C7H6S+ 1 122.0185 -0.51
123.0263 C7H7S+ 1 123.0263 -0.39
130.0652 C9H8N+ 1 130.0651 0.26
131.073 C9H9N+ 1 131.073 0.38
135.0264 C8H7S+ 1 135.0263 0.98
136.0217 C7H6NS+ 2 136.0215 0.91
137.0296 C7H7NS+ 2 137.0294 1.67
137.0421 C8H9S+ 1 137.0419 0.82
138.0372 C7H8NS+ 1 138.0372 0.1
147.0265 C9H7S+ 1 147.0263 1.72
150.0373 C8H8NS+ 3 150.0372 0.42
159.0677 C10H9NO+ 2 159.0679 -0.73
160.0758 C10H10NO+ 1 160.0757 0.93
163.0214 C9H7OS+ 1 163.0212 1.4
164.0529 C9H10NS+ 3 164.0528 0.08
192.0478 C10H10NOS+ 3 192.0478 0.1
206.1176 C12H16NO2+ 2 206.1176 0.02
238.0896 C12H16NO2S+ 2 238.0896 -0.07
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
55.0179 112338.8 5
59.9903 557730 29
62.0059 71970.4 3
65.0386 223071.3 11
73.0284 4873833.3 259
74.0058 24062.4 1
74.06 56363.3 2
78.967 112536.8 5
88.0215 261533.5 13
88.0392 53781.4 2
91.0542 18773633.6 999
94.962 133340.4 7
95.0491 69521.4 3
101.0597 1445173.4 76
104.0495 122656.6 6
105.07 23498.6 1
106.0321 110192.9 5
106.0652 161335.6 8
107.9936 109262.5 5
109.0106 62554.2 3
111.0263 367463.9 19
115.0542 24473.4 1
116.0707 82412.5 4
117.0571 27026.4 1
117.0697 74287.1 3
118.0652 167212.4 8
120.0807 65480.5 3
121.0105 76521.2 4
122.0184 31802 1
123.0263 4249385.5 226
130.0652 30124.3 1
131.073 21481.4 1
135.0264 21768.1 1
136.0217 75323.3 4
137.0296 32701.4 1
137.0421 165424.5 8
138.0372 6524553.8 347
147.0265 22869.2 1
150.0373 7140470.1 379
159.0677 91533.6 4
160.0758 31070.7 1
163.0214 22856.4 1
164.0529 281378.2 14
192.0478 485595.8 25
206.1176 77598.4 4
238.0896 24680.5 1
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