ACCESSION: MSBNK-Eawag-EQ303301
RECORD_TITLE: Alanycarb; LC-ESI-QFT; MS2; CE: 15; 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 15 (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$SPLASH: splash10-000i-1390000000-534bb69cac49e6368f50
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0056 CH5OS+ 1 65.0056 0.12
73.0282 C3H5O2+ 1 73.0284 -2.27
88.0215 C3H6NS+ 1 88.0215 -0.3
91.0542 C7H7+ 1 91.0542 -0.73
94.962 CH3OS2+ 1 94.962 -0.03
101.0597 C5H9O2+ 1 101.0597 -0.16
106.0321 C3H8NOS+ 1 106.0321 0.08
106.0651 C7H8N+ 1 106.0651 0.04
107.9937 C2H6NS2+ 1 107.9936 0.76
115.0542 C9H7+ 2 115.0542 -0.67
116.0706 C5H10NO2+ 1 116.0706 -0.39
117.0699 C9H9+ 1 117.0699 0.46
123.0262 C7H7S+ 1 123.0263 -0.87
135.9886 C3H6NOS2+ 1 135.9885 0.65
136.0209 C7H6NS+ 1 136.0215 -4.39
138.0372 C7H8NS+ 1 138.0372 0.1
145.1012 C11H13+ 2 145.1012 -0.12
150.0373 C8H8NS+ 3 150.0372 0.42
164.0527 C9H10NS+ 2 164.0528 -0.83
189.0912 C12H13O2+ 2 189.091 0.81
192.0477 C10H10NOS+ 3 192.0478 -0.16
206.1176 C12H16NO2+ 2 206.1176 0.17
208.1332 C12H18NO2+ 2 208.1332 0.12
209.063 C11H13O2S+ 2 209.0631 -0.42
210.0584 C10H12NO2S+ 2 210.0583 0.16
238.0896 C12H16NO2S+ 2 238.0896 -0.11
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
65.0056 61969.3 1
73.0282 364794.5 10
88.0215 176972.8 5
91.0542 6467292.9 191
94.962 50543.5 1
101.0597 1045120.3 30
106.0321 81863.3 2
106.0651 125426.8 3
107.9937 133551.2 3
115.0542 55966.8 1
116.0706 339216.9 10
117.0699 101310.8 2
123.0262 1048147.4 30
135.9886 339386.2 10
136.0209 44901.2 1
138.0372 6721117.6 198
145.1012 71596.3 2
150.0373 3943706.1 116
164.0527 132950.2 3
189.0912 271912.8 8
192.0477 1641395.1 48
206.1176 1553865.1 45
208.1332 2034774.4 60
209.063 112355 3
210.0584 132778.1 3
238.0896 33819284.3 999
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