ACCESSION: MSBNK-Eawag-EQ323402
RECORD_TITLE: NOA407475; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-03dj-0950000000-11455d82abfd4763aed9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0447 C2H5N2+ 1 57.0447 -0.61
  98.0713 C4H8N3+ 1 98.0713 0.17
  114.0662 C4H8N3O+ 2 114.0662 0.19
  125.0167 C5H5N2S+ 1 125.0168 -0.6
  131.9669 C4H3ClNS+ 2 131.9669 -0.11
  132.9743 C4H4ClNS+ 2 132.9747 -3
  146.9777 C4H4ClN2S+ 2 146.9778 -0.91
  160.9934 C5H6ClN2S+ 2 160.9935 -0.21
  173.9888 C5H5ClN3S+ 2 173.9887 0.16
  175.009 C6H8ClN2S+ 1 175.0091 -0.76
  181.054 C7H9N4S+ 1 181.0542 -1.13
  211.0648 C8H11N4OS+ 1 211.0648 0.15
  217.031 C7H10ClN4S+ 1 217.0309 0.27
  247.0415 C8H12ClN4OS+ 1 247.0415 0.02
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.0447 4564888.5 32
  98.0713 676856.4 4
  114.0662 1514771 10
  125.0167 295248.1 2
  131.9669 44848228 315
  132.9743 371070.6 2
  146.9777 203802.5 1
  160.9934 141954672 999
  173.9888 27984822 196
  175.009 552968.4 3
  181.054 305878.2 2
  211.0648 324204.8 2
  217.031 21864132 153
  247.0415 105773520 744
//