ACCESSION: MSBNK-Eawag-EQ323404
RECORD_TITLE: NOA407475; 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 3234
CH$NAME: NOA407475
CH$NAME: 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-imine
CH$NAME: 3-(2-chloro-thiazol-5-ylmethyl)-5-methyl-[1,3,5]oxadiazinan-4-ylideneamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H11ClN4OS
CH$EXACT_MASS: 246.03421
CH$SMILES: Clc2ncc(CN1COCN(C)C1=N)s2
CH$IUPAC: InChI=1S/C8H11ClN4OS/c1-12-4-14-5-13(8(12)10)3-6-2-11-7(9)15-6/h2,10H,3-5H2,1H3
CH$LINK: PUBCHEM
CID:89351742
CH$LINK: INCHIKEY
JDTUGRDKAOPKRI-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID70891508
AC$INSTRUMENT: Q Exactive Plus 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$CHROMATOGRAPHY: RETENTION_TIME 2.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 247.0413
MS$FOCUSED_ION: PRECURSOR_M/Z 247.0415
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
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: splash10-001i-0900000000-f01160415f266e844400
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0447 C2H5N2+ 1 57.0447 0.27
69.0448 C3H5N2+ 1 69.0447 0.66
70.995 C3H3S+ 1 70.995 -0.25
71.0604 C3H7N2+ 1 71.0604 0.5
78.9401 CClS+ 1 78.9404 -3.48
87.9948 C3H3ClN+ 1 87.9949 -0.49
113.0167 C4H5N2S+ 1 113.0168 -0.76
114.0661 C4H8N3O+ 1 114.0662 -0.95
119.9671 C3H3ClNS+ 1 119.9669 1.3
125.0169 C5H5N2S+ 1 125.0168 0.76
131.9669 C4H3ClNS+ 2 131.9669 0.2
132.9747 C4H4ClNS+ 2 132.9747 -0.14
133.9826 C4H5ClNS+ 2 133.9826 0.27
138.0121 C5H4N3S+ 1 138.012 0.47
146.9777 C4H4ClN2S+ 2 146.9778 -1.11
149.9776 C4H5ClNOS+ 1 149.9775 0.67
160.9935 C5H6ClN2S+ 2 160.9935 0.35
173.9888 C5H5ClN3S+ 2 173.9887 0.45
217.0308 C7H10ClN4S+ 1 217.0309 -0.65
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
57.0447 13474176 68
69.0448 266058.6 1
70.995 5857710 29
71.0604 523053.7 2
78.9401 686647.4 3
87.9948 593721.1 3
113.0167 413455.5 2
114.0661 520600.3 2
119.9671 593712.3 3
125.0169 597636.7 3
131.9669 196035568 999
132.9747 9384140 47
133.9826 456049.8 2
138.0121 229000.5 1
146.9777 395095.1 2
149.9776 2193724 11
160.9935 39747440 202
173.9888 12188196 62
217.0308 245137 1
//
