ACCESSION: MSBNK-Eawag-EA285704
RECORD_TITLE: Levamisole; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2857

CH$NAME: Levamisole
CH$NAME: (6S)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₂N₂S
CH$EXACT_MASS: 204.0721
CH$SMILES: c1([C@H]2CN3CCSC3=N2)ccccc1
CH$IUPAC: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1
CH$LINK: CAS 14769-73-4
CH$LINK: KEGG C07070
CH$LINK: PUBCHEM CID:26879
CH$LINK: INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N
CH$LINK: CHEMSPIDER 25037
CH$LINK: COMPTOX DTXSID4023206

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 7500
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 2.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 205.0801
MS$FOCUSED_ION: PRECURSOR_M/Z 205.0794
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0a4i-0190000000-e4e9e3b226281380147b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  88.0216 C3H6NS+ 1 88.0215 0.83
  91.0539 C7H7+ 1 91.0542 -3.26
  105.0702 C8H9+ 1 105.0699 2.98
  117.0697 C9H9+ 1 117.0699 -1.68
  118.0651 C8H8N+ 1 118.0651 -0.3
  123.0261 C7H7S+ 1 123.0263 -1.77
  129.07 C10H9+ 1 129.0699 0.72
  144.0811 C10H10N+ 1 144.0808 1.97
  145.0759 C9H9N2+ 1 145.076 -1.14
  146.0964 C10H12N+ 1 146.0964 0.03
  150.0365 C8H8NS+ 1 150.0372 -4.64
  178.0685 C10H12NS+ 1 178.0685 0.07
  188.0527 C11H10NS+ 1 188.0528 -0.67
  205.0796 C11H13N2S+ 1 205.0794 1.09
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  88.0216 128830.7 7
  91.0539 60821.7 3
  105.0702 33002.6 1
  117.0697 41910.5 2
  118.0651 42059.8 2
  123.0261 35939.2 2
  129.07 118908.5 7
  144.0811 23975.2 1
  145.0759 100494.6 6
  146.0964 306323.4 18
  150.0365 18795.6 1
  178.0685 1964365.8 119
  188.0527 57118.7 3
  205.0796 16488024.8 999
//