ACCESSION: MSBNK-Eawag-EQ323403
RECORD_TITLE: NOA407475; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-01q9-0900000000-f179cb9ba932ca0dc8be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0447 C2H5N2+ 1 57.0447 0.1
  70.9949 C3H3S+ 1 70.995 -1.66
  71.0604 C3H7N2+ 1 71.0604 -0.21
  98.0713 C4H8N3+ 1 98.0713 -0.04
  114.0662 C4H8N3O+ 2 114.0662 0.19
  125.0169 C5H5N2S+ 1 125.0168 0.6
  131.9669 C4H3ClNS+ 2 131.9669 0.2
  132.9747 C4H4ClNS+ 2 132.9747 -0.45
  138.0117 C5H4N3S+ 1 138.012 -2.57
  146.978 C4H4ClN2S+ 2 146.9778 1.47
  149.9777 C4H5ClNOS+ 1 149.9775 1.07
  160.9935 C5H6ClN2S+ 2 160.9935 0.17
  173.9888 C5H5ClN3S+ 2 173.9887 0.45
  175.0095 C6H8ClN2S+ 1 175.0091 2.04
  217.031 C7H10ClN4S+ 1 217.0309 0.41
  247.0416 C8H12ClN4OS+ 1 247.0415 0.34
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0447 10688438 73
  70.9949 683613.9 4
  71.0604 526847.5 3
  98.0713 297933.2 2
  114.0662 1407663.6 9
  125.0169 434746.6 2
  131.9669 145931264 999
  132.9747 1593087.1 10
  138.0117 188285.4 1
  146.978 342704.7 2
  149.9777 679581 4
  160.9935 95968344 656
  173.9888 23472354 160
  175.0095 268192.2 1
  217.031 3508278.8 24
  247.0416 5008570.5 34
//