ACCESSION: EA285711
RECORD_TITLE: Levamisole; LC-ESI-ITFT; MS2; 60%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  61.0107 1 C2H5S+ 61.0106 0.86
  88.0216 1 C3H6NS+ 88.0215 0.72
  91.0542 1 C7H7+ 91.0542 0.15
  103.0541 1 C8H7+ 103.0542 -1.13
  105.07 1 C8H9+ 105.0699 0.79
  117.0574 1 C8H7N+ 117.0573 0.59
  117.0699 1 C9H9+ 117.0699 0.46
  118.0652 1 C8H8N+ 118.0651 0.54
  119.0726 1 C8H9N+ 119.073 -2.78
  119.0856 1 C9H11+ 119.0855 0.53
  120.0806 1 C8H10N+ 120.0808 -1.71
  123.0264 1 C7H7S+ 123.0263 0.67
  127.0322 1 C5H7N2S+ 127.0324 -1.93
  128.0495 1 C9H6N+ 128.0495 0.19
  128.062 1 C10H8+ 128.0621 -0.25
  129.07 1 C10H9+ 129.0699 0.57
  130.0652 1 C9H8N+ 130.0651 0.96
  131.073 1 C9H9N+ 131.073 0.76
  135.0263 1 C8H7S+ 135.0263 -0.13
  144.0808 1 C10H10N+ 144.0808 0.52
  145.0761 1 C9H9N2+ 145.076 0.31
  146.0965 1 C10H12N+ 146.0964 0.58
  148.0219 1 C8H6NS+ 148.0215 2.66
  150.0373 1 C8H8NS+ 150.0372 0.76
  178.0687 1 C10H12NS+ 178.0685 0.92
  188.053 1 C11H10NS+ 188.0528 0.66
  205.0796 1 C11H13N2S+ 205.0794 0.95
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  61.0107 48003.8 5
  88.0216 286352.7 31
  91.0542 314510.1 34
  103.0541 28847.2 3
  105.07 208018.2 22
  117.0574 69841.5 7
  117.0699 312340.7 34
  118.0652 300960.5 32
  119.0726 12836.9 1
  119.0856 21501.3 2
  120.0806 12917.5 1
  123.0264 346693.5 37
  127.0322 29687.5 3
  128.0495 21857.4 2
  128.062 31323.3 3
  129.07 505301.4 55
  130.0652 29574.4 3
  131.073 90246.8 9
  135.0263 53154.3 5
  144.0808 72563.5 7
  145.0761 198608 21
  146.0965 842948.4 92
  148.0219 14785.9 1
  150.0373 145784 15
  178.0687 5367421.4 586
  188.053 111669.2 12
  205.0796 9141600.8 999
