ACCESSION: MSBNK-Eawag-EQ323407
RECORD_TITLE: NOA407475; LC-ESI-QFT; MS2; CE: 120; 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 120 (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: splash10-0089-9600000000-d77df40fefdbb99524f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0339 C3H4N+ 1 54.0338 0.45
55.0291 C2H3N2+ 1 55.0291 1.01
57.0448 C2H5N2+ 1 57.0447 0.45
58.995 C2H3S+ 1 58.995 0.38
59.9665 COS+ 1 59.9664 0.38
60.984 C2H2Cl+ 1 60.984 0.1
61.9792 CHClN+ 1 61.9792 0.11
67.0417 C4H5N+ 1 67.0417 0.44
68.9793 C3HS+ 1 68.9793 -0.4
69.0447 C3H5N2+ 1 69.0447 -0.21
69.9872 C3H2S+ 1 69.9872 0.96
70.995 C3H3S+ 1 70.995 0.03
71.9903 C2H2NS+ 1 71.9902 0.6
72.0028 C3H4S+ 1 72.0028 -0.31
78.9404 CClS+ 1 78.9404 -0.06
86.0059 C3H4NS+ 1 86.0059 0.27
87.9949 C3H3ClN+ 1 87.9949 0.42
95.9903 C4H2NS+ 1 95.9902 0.14
96.9981 C4H3NS+ 1 96.9981 0.4
98.006 C4H4NS+ 1 98.0059 0.65
104.9561 C3H2ClS+ 1 104.956 0.43
119.967 C3H3ClNS+ 2 119.9669 0.63
131.967 C4H3ClNS+ 2 131.9669 0.57
132.9748 C4H4ClNS+ 2 132.9747 0.38
133.9826 C4H5ClNS+ 2 133.9826 0.49
149.9776 C4H5ClNOS+ 1 149.9775 0.67
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
54.0339 536058.5 8
55.0291 274752.7 4
57.0448 13362526 218
58.995 669251.5 10
59.9665 1530486.1 25
60.984 102494.3 1
61.9792 3092735.2 50
67.0417 78799 1
68.9793 579343.6 9
69.0447 200694.1 3
69.9872 371962.1 6
70.995 61021372 999
71.9903 101426.1 1
72.0028 1374066.8 22
78.9404 4994080 81
86.0059 112687.5 1
87.9949 6689953.5 109
95.9903 412465.2 6
96.9981 202146.6 3
98.006 9018524 147
104.9561 193894.2 3
119.967 3258027.2 53
131.967 55147800 902
132.9748 14167911 231
133.9826 104974.6 1
149.9776 212084.1 3
//
