ACCESSION: MSBNK-Eawag-EQ303304
RECORD_TITLE: Alanycarb; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-0006-9500000000-2076b6efcf13c7e28f31
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.9903 CH2NS+ 1 59.9902 0.73
62.0059 CH4NS+ 1 62.0059 0.22
65.0386 C5H5+ 1 65.0386 -0.25
73.0284 C3H5O2+ 1 73.0284 -0.35
77.0383 C6H5+ 1 77.0386 -3.59
78.967 CH3S2+ 1 78.9671 -0.61
79.0543 C6H7+ 1 79.0542 1.43
88.0215 C3H6NS+ 1 88.0215 -0.53
88.0395 C3H6NO2+ 1 88.0393 1.99
90.0463 C7H6+ 1 90.0464 -1.57
91.0542 C7H7+ 1 91.0542 -0.29
94.9619 CH3OS2+ 1 94.962 -0.98
95.049 C6H7O+ 1 95.0491 -1.49
101.0597 C5H9O2+ 1 101.0597 0.44
104.0495 C7H6N+ 1 104.0495 -0.05
105.07 C8H9+ 1 105.0699 1.46
106.0321 C3H8NOS+ 1 106.0321 -0.11
106.0652 C7H8N+ 1 106.0651 0.61
107.9935 C2H6NS2+ 1 107.9936 -0.81
109.0107 C6H5S+ 1 109.0106 0.11
111.0263 C6H7S+ 1 111.0263 0.02
116.0706 C5H10NO2+ 1 116.0706 -0.39
117.0572 C8H7N+ 1 117.0573 -0.52
117.0702 C9H9+ 1 117.0699 2.51
118.065 C8H8N+ 2 118.0651 -1.15
121.0107 C7H5S+ 1 121.0106 0.19
122.0183 C7H6S+ 1 122.0185 -1
123.0263 C7H7S+ 1 123.0263 -0.39
130.0651 C9H8N+ 2 130.0651 -0.04
131.0729 C9H9N+ 2 131.073 -0.08
135.0264 C8H7S+ 1 135.0263 0.46
136.0217 C7H6NS+ 2 136.0215 1.13
137.0293 C7H7NS+ 1 137.0294 -0.6
137.0421 C8H9S+ 1 137.0419 1.18
138.0372 C7H8NS+ 1 138.0372 0.31
150.0373 C8H8NS+ 3 150.0372 0.36
159.0678 C10H9NO+ 3 159.0679 -0.16
164.0529 C9H10NS+ 3 164.0528 0.32
192.048 C10H10NOS+ 3 192.0478 1.29
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
59.9903 993719.8 54
62.0059 110185.7 6
65.0386 333334.8 18
73.0284 4879232.1 267
77.0383 20823.4 1
78.967 110320.7 6
79.0543 27964.1 1
88.0215 205174.3 11
88.0395 51332.3 2
90.0463 22062 1
91.0542 18208708.8 999
94.9619 101968.2 5
95.049 106575.4 5
101.0597 544297.7 29
104.0495 268446 14
105.07 24285.1 1
106.0321 37724.5 2
106.0652 107235.8 5
107.9935 51844.9 2
109.0107 104222.5 5
111.0263 429314 23
116.0706 26986.1 1
117.0572 31225.9 1
117.0702 20425.2 1
118.065 149161.4 8
121.0107 132897 7
122.0183 145998.6 8
123.0263 4151345.7 227
130.0651 55072 3
131.0729 31587.5 1
135.0264 68234.2 3
136.0217 124988.3 6
137.0293 19236 1
137.0421 114198.1 6
138.0372 3841190.8 210
150.0373 4831845.1 265
159.0678 92991.6 5
164.0529 80037.7 4
192.048 134199.7 7
//
