ACCESSION: MSBNK-Eawag-EQ323408
RECORD_TITLE: NOA407475; LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-00di-9100000000-417b4a6b92905c90aa45
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0339 C3H4N+ 1 54.0338 0.64
55.0291 C2H3N2+ 1 55.0291 -0.26
57.0448 C2H5N2+ 1 57.0447 0.45
57.9872 C2H2S+ 1 57.9872 0.13
58.995 C2H3S+ 1 58.995 0.04
59.9665 COS+ 1 59.9664 0.38
60.9839 C2H2Cl+ 1 60.984 -0.4
61.9792 CHClN+ 1 61.9792 0.27
68.9794 C3HS+ 1 68.9793 0.33
69.0447 C3H5N2+ 1 69.0447 -0.21
69.9746 C2NS+ 1 69.9746 -0.09
69.9872 C3H2S+ 1 69.9872 -0.18
70.995 C3H3S+ 1 70.995 0.03
71.9903 C2H2NS+ 1 71.9902 0.88
72.0028 C3H4S+ 1 72.0028 -0.31
75.9948 C2H3ClN+ 1 75.9949 -0.44
78.9404 CClS+ 1 78.9404 -0.06
87.9949 C3H3ClN+ 1 87.9949 0.3
95.9902 C4H2NS+ 1 95.9902 -0.07
96.998 C4H3NS+ 1 96.9981 -0.74
98.0059 C4H4NS+ 1 98.0059 0.55
104.9561 C3H2ClS+ 1 104.956 0.71
119.967 C3H3ClNS+ 2 119.9669 0.3
131.967 C4H3ClNS+ 2 131.9669 0.57
132.9748 C4H4ClNS+ 2 132.9747 0.61
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
54.0339 1448106.5 39
55.0291 247945.5 6
57.0448 9799895 264
57.9872 223235.7 6
58.995 1285752.6 34
59.9665 2921298.8 78
60.9839 165976.7 4
61.9792 5744431 155
68.9794 989745.9 26
69.0447 83385.2 2
69.9746 193117.5 5
69.9872 805742.8 21
70.995 37014748 999
71.9903 342642.9 9
72.0028 953852.3 25
75.9948 82965.5 2
78.9404 7943716 214
87.9949 4337438 117
95.9902 273972.1 7
96.998 60032.4 1
98.0059 6597074 178
104.9561 219979.5 5
119.967 1305135.8 35
131.967 9835438 265
132.9748 2647322.5 71
//
