ACCESSION: MSBNK-Eawag-EA285701
RECORD_TITLE: Levamisole; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-056r-0930000000-d376a4d6ffa974193618
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  88.0217 C3H6NS+ 1 88.0215 1.29
  91.0541 C7H7+ 1 91.0542 -1.5
  105.0703 C8H9+ 1 105.0699 3.65
  117.0704 C9H9+ 1 117.0699 4.81
  118.0653 C8H8N+ 1 118.0651 1.56
  127.0325 C5H7N2S+ 1 127.0324 0.66
  128.049 C9H6N+ 1 128.0495 -3.48
  129.0701 C10H9+ 1 129.0699 1.58
  144.0805 C10H10N+ 1 144.0808 -2.19
  145.0762 C9H9N2+ 1 145.076 0.93
  146.0966 C10H12N+ 1 146.0964 1.19
  162.0378 C9H8NS+ 1 162.0372 3.54
  176.0535 C10H10NS+ 1 176.0528 3.71
  178.0688 C10H12NS+ 1 178.0685 1.59
  188.053 C11H10NS+ 1 188.0528 0.6
  205.0798 C11H13N2S+ 1 205.0794 1.78
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  88.0217 665824.7 92
  91.0541 69183.2 9
  105.0703 50210.3 6
  117.0704 44044.2 6
  118.0653 116831.4 16
  127.0325 47259.9 6
  128.049 31469.4 4
  129.0701 345581.6 48
  144.0805 41198.7 5
  145.0762 1074053.3 149
  146.0966 540451.9 75
  162.0378 30241 4
  176.0535 28368.6 3
  178.0688 7170109.3 999
  188.053 689500.5 96
  205.0798 3923468.6 546
//