ACCESSION: MSBNK-Eawag-EQ323405
RECORD_TITLE: NOA407475; LC-ESI-QFT; MS2; CE: 75; 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 75 (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-1900000000-fb5e6c18cbfe988e1f92
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0447 C2H5N2+ 1 57.0447 0.1
61.9791 CHClN+ 1 61.9792 -1.34
69.0448 C3H5N2+ 1 69.0447 0.8
70.995 C3H3S+ 1 70.995 -0.11
78.9403 CClS+ 1 78.9404 -0.95
87.9948 C3H3ClN+ 1 87.9949 -0.04
95.9902 C4H2NS+ 1 95.9902 -0.07
98.0059 C4H4NS+ 1 98.0059 0.44
100.0215 C4H6NS+ 1 100.0215 -0.57
113.0166 C4H5N2S+ 1 113.0168 -1.47
119.967 C3H3ClNS+ 2 119.9669 0.47
125.0171 C5H5N2S+ 1 125.0168 2.28
131.9669 C4H3ClNS+ 2 131.9669 0.12
132.9747 C4H4ClNS+ 2 132.9747 -0.14
133.9824 C4H5ClNS+ 2 133.9826 -1.08
138.0119 C5H4N3S+ 1 138.012 -1.12
146.9779 C4H4ClN2S+ 2 146.9778 0.86
149.9775 C4H5ClNOS+ 1 149.9775 0.21
160.9935 C5H6ClN2S+ 2 160.9935 0.17
173.9888 C5H5ClN3S+ 2 173.9887 0.16
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
57.0447 16076259 82
61.9791 416597.2 2
69.0448 472346 2
70.995 22189648 114
78.9403 1802192.9 9
87.9948 1745659 8
95.9902 375748.4 1
98.0059 441014.7 2
100.0215 260306.6 1
113.0166 310386.8 1
119.967 2451359.8 12
125.0171 572817.3 2
131.9669 194022640 999
132.9747 21560608 111
133.9824 730245.2 3
138.0119 302901.5 1
146.9779 215927.3 1
149.9775 2377078 12
160.9935 12444547 64
173.9888 4356060 22
//
