ACCESSION: EA285707
RECORD_TITLE: Levamisole; LC-ESI-ITFT; MS2; 90%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  58.995 1 C2H3S+ 58.995 0.38
  59.9904 1 CH2NS+ 59.9902 3.06
  61.0107 1 C2H5S+ 61.0106 1.19
  74.0059 1 C2H4NS+ 74.0059 0.59
  77.0386 1 C6H5+ 77.0386 0.3
  79.0543 1 C6H7+ 79.0542 1.18
  86.006 1 C3H4NS+ 86.0059 1.2
  88.0217 1 C3H6NS+ 88.0215 1.74
  91.0543 1 C7H7+ 91.0542 1.14
  103.0544 1 C8H7+ 103.0542 1.39
  104.0498 1 C7H6N+ 104.0495 2.93
  104.0622 1 C8H8+ 104.0621 1.62
  105.07 1 C8H9+ 105.0699 0.7
  106.0653 1 C7H8N+ 106.0651 1.45
  115.0543 1 C9H7+ 115.0542 1.07
  117.0574 1 C8H7N+ 117.0573 1.19
  117.07 1 C9H9+ 117.0699 0.63
  118.0653 1 C8H8N+ 118.0651 1.05
  119.0724 1 C8H9N+ 119.073 -4.54
  119.0855 1 C9H11+ 119.0855 -0.14
  120.0808 1 C8H10N+ 120.0808 0.37
  123.0264 1 C7H7S+ 123.0263 0.99
  128.0497 1 C9H6N+ 128.0495 1.67
  128.0622 1 C10H8+ 128.0621 0.92
  129.07 1 C10H9+ 129.0699 0.88
  130.0652 1 C9H8N+ 130.0651 0.34
  131.073 1 C9H9N+ 131.073 0.15
  132.0809 1 C9H10N+ 132.0808 0.71
  135.0265 1 C8H7S+ 135.0263 1.13
  144.0809 1 C10H10N+ 144.0808 1.14
  145.0761 1 C9H9N2+ 145.076 0.52
  145.0885 1 C10H11N+ 145.0886 -0.69
  146.0599 1 C9H8NO+ 146.06 -1.17
  146.0966 1 C10H12N+ 146.0964 0.92
  148.022 1 C8H6NS+ 148.0215 3.27
  150.0373 1 C8H8NS+ 150.0372 0.62
  155.0605 1 C10H7N2+ 155.0604 0.68
  178.0686 1 C10H12NS+ 178.0685 0.69
  188.0531 1 C11H10NS+ 188.0528 1.19
  205.0791 1 C11H13N2S+ 205.0794 -1.54
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  58.995 57633.3 22
  59.9904 29127.3 11
  61.0107 163641.9 64
  74.0059 70123.3 27
  77.0386 61873.1 24
  79.0543 151695.5 59
  86.006 89224.5 34
  88.0217 152729.3 59
  91.0543 2492710.5 976
  103.0544 499861.5 195
  104.0498 59165.6 23
  104.0622 120882.9 47
  105.07 688689.9 269
  106.0653 36885.1 14
  115.0543 269413.8 105
  117.0574 457681.1 179
  117.07 686268.8 268
  118.0653 766590.1 300
  119.0724 31621.2 12
  119.0855 79844.8 31
  120.0808 48412.3 18
  123.0264 1928054.6 754
  128.0497 104015.7 40
  128.0622 501589.7 196
  129.07 619467.9 242
  130.0652 401406 157
  131.073 318552.6 124
  132.0809 262995 102
  135.0265 218115.6 85
  144.0809 298940.7 117
  145.0761 83695.5 32
  145.0885 34196.5 13
  146.0599 34444.1 13
  146.0966 312016.7 122
  148.022 53003.6 20
  150.0373 242296.3 94
  155.0605 145767 57
  178.0686 2551250.3 999
  188.0531 35678.2 13
  205.0791 585161.4 229
