ACCESSION: MSBNK-Eawag-EQ323406
RECORD_TITLE: NOA407475; LC-ESI-QFT; MS2; CE: 90; 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 90 (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-3900000000-2ce30b6572c2d0c47897
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0291 C2H3N2+ 1 55.0291 0.83
57.0447 C2H5N2+ 1 57.0447 0.27
59.9665 COS+ 1 59.9664 0.72
61.9792 CHClN+ 1 61.9792 -0.05
68.9792 C3HS+ 1 68.9793 -1.41
69.0447 C3H5N2+ 1 69.0447 -0.5
70.995 C3H3S+ 1 70.995 -0.25
72.0028 C3H4S+ 1 72.0028 0.1
78.9403 CClS+ 1 78.9404 -0.57
87.9949 C3H3ClN+ 1 87.9949 0.08
95.9902 C4H2NS+ 1 95.9902 -0.07
98.0059 C4H4NS+ 1 98.0059 0.14
100.0215 C4H6NS+ 1 100.0215 -0.27
113.0167 C4H5N2S+ 1 113.0168 -1.02
119.967 C3H3ClNS+ 2 119.9669 0.38
125.0171 C5H5N2S+ 1 125.0168 2.6
131.9669 C4H3ClNS+ 2 131.9669 0.12
132.9747 C4H4ClNS+ 2 132.9747 -0.14
133.9826 C4H5ClNS+ 2 133.9826 0.49
138.012 C5H4N3S+ 1 138.012 -0.32
139.0198 C5H5N3S+ 1 139.0199 -0.43
149.9775 C4H5ClNOS+ 1 149.9775 0.21
160.9935 C5H6ClN2S+ 2 160.9935 -0.02
173.9888 C5H5ClN3S+ 2 173.9887 0.16
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
55.0291 243918.9 1
57.0447 16172746 101
59.9665 292177.1 1
61.9792 774991.4 4
68.9792 396412.6 2
69.0447 390461.1 2
70.995 46237600 289
72.0028 313925 1
78.9403 2913160.8 18
87.9949 4374601.5 27
95.9902 474588 2
98.0059 2492307 15
100.0215 216114.9 1
113.0167 238397 1
119.967 3613564.2 22
125.0171 391477.1 2
131.9669 159492656 999
132.9747 27416648 171
133.9826 433355.1 2
138.012 238661.3 1
139.0198 201362.4 1
149.9775 1621404.8 10
160.9935 2706091.5 16
173.9888 890767.4 5
//
