ACCESSION: MSBNK-Eawag-EQ323409
RECORD_TITLE: NOA407475; LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-05i0-9000000000-90d0b9ea878d4e4dce2b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0339 C3H4N+ 1 54.0338 0.64
55.0291 C2H3N2+ 1 55.0291 0.83
57.0448 C2H5N2+ 1 57.0447 0.45
57.9872 C2H2S+ 1 57.9872 0.47
58.995 C2H3S+ 1 58.995 0.38
59.9665 COS+ 1 59.9664 0.55
60.984 C2H2Cl+ 1 60.984 0.26
61.9792 CHClN+ 1 61.9792 0.59
68.9793 C3HS+ 1 68.9793 0.04
69.9747 C2NS+ 1 69.9746 1.05
69.9871 C3H2S+ 1 69.9872 -0.46
70.995 C3H3S+ 1 70.995 0.32
71.9902 C2H2NS+ 1 71.9902 -0.37
72.0028 C3H4S+ 1 72.0028 0.1
75.9948 C2H3ClN+ 1 75.9949 -0.17
78.9404 CClS+ 1 78.9404 0.19
87.9949 C3H3ClN+ 1 87.9949 0.42
95.9904 C4H2NS+ 1 95.9902 1.08
98.006 C4H4NS+ 1 98.0059 0.85
119.9671 C3H3ClNS+ 1 119.9669 1.22
131.9671 C4H3ClNS+ 2 131.9669 1.1
132.975 C4H4ClNS+ 1 132.9747 1.74
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
54.0339 1489318.5 92
55.0291 180573.7 11
57.0448 6305387.5 392
57.9872 262137.4 16
58.995 1226396 76
59.9665 4192439.5 261
60.984 87043.9 5
61.9792 6272927.5 390
68.9793 1586775.2 98
69.9747 445010 27
69.9871 559820.8 34
70.995 16046784 999
71.9902 493959.3 30
72.0028 315696.6 19
75.9948 58994.4 3
78.9404 11106807 691
87.9949 1857033.9 115
95.9904 159019.3 9
98.006 2099369 130
119.9671 336426.7 20
131.9671 1491627.6 92
132.975 392491.5 24
//
