ACCESSION: EA285713
RECORD_TITLE: Levamisole; LC-ESI-ITFT; MS2; 90%; R=30000; [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 30000
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$ANNOTATION: m/z num {formula mass error(ppm)}
  58.995 1 C2H3S+ 58.995 -0.64
  59.9902 1 CH2NS+ 59.9902 -0.11
  61.0106 1 C2H5S+ 61.0106 -0.29
  74.0059 1 C2H4NS+ 74.0059 0.18
  77.0386 1 C6H5+ 77.0386 0.3
  79.0543 1 C6H7+ 79.0542 0.42
  86.0059 1 C3H4NS+ 86.0059 0.04
  88.0216 1 C3H6NS+ 88.0215 0.15
  91.0543 1 C7H7+ 91.0542 0.7
  103.0324 1 C3H7N2S+ 103.0324 -0.25
  103.0542 1 C8H7+ 103.0542 0.03
  104.0495 1 C7H6N+ 104.0495 0.71
  104.062 1 C8H8+ 104.0621 -0.02
  105.0699 1 C8H9+ 105.0699 0.13
  106.0651 1 C7H8N+ 106.0651 -0.15
  115.0542 1 C9H7+ 115.0542 0.12
  117.0573 1 C8H7N+ 117.0573 0.34
  117.0699 1 C9H9+ 117.0699 0.28
  118.0652 1 C8H8N+ 118.0651 0.29
  119.0729 1 C8H9N+ 119.073 -0.34
  119.0855 1 C9H11+ 119.0855 0.11
  120.0808 1 C8H10N+ 120.0808 0.2
  123.0263 1 C7H7S+ 123.0263 0.43
  127.0323 1 C5H7N2S+ 127.0324 -0.99
  128.0495 1 C9H6N+ 128.0495 -0.2
  128.0621 1 C10H8+ 128.0621 0.06
  129.0699 1 C10H9+ 129.0699 0.18
  130.0651 1 C9H8N+ 130.0651 0.11
  131.073 1 C9H9N+ 131.073 0.07
  132.0808 1 C9H10N+ 132.0808 0.03
  135.0263 1 C8H7S+ 135.0263 -0.06
  144.0808 1 C10H10N+ 144.0808 0.17
  145.076 1 C9H9N2+ 145.076 -0.31
  145.0887 1 C10H11N+ 145.0886 0.89
  146.0601 1 C9H8NO+ 146.06 0.41
  146.0965 1 C10H12N+ 146.0964 0.17
  148.0216 1 C8H6NS+ 148.0215 0.16
  150.0372 1 C8H8NS+ 150.0372 -0.18
  155.0604 1 C10H7N2+ 155.0604 0.03
  178.0686 1 C10H12NS+ 178.0685 0.58
  188.0526 1 C11H10NS+ 188.0528 -1.47
  205.0793 1 C11H13N2S+ 205.0794 -0.42
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  58.995 29568.6 13
  59.9902 17668.4 7
  61.0106 116350.7 52
  74.0059 42447.6 18
  77.0386 58201.4 26
  79.0543 135558.9 60
  86.0059 70655.9 31
  88.0216 104058.7 46
  91.0543 2073701.2 927
  103.0324 26148.1 11
  103.0542 381798.6 170
  104.0495 41124.7 18
  104.062 90040.9 40
  105.0699 528059.6 236
  106.0651 37468.6 16
  115.0542 222202.9 99
  117.0573 355466.7 158
  117.0699 576136 257
  118.0652 628938.4 281
  119.0729 39158.6 17
  119.0855 71680.2 32
  120.0808 41795.8 18
  123.0263 1623204.9 725
  127.0323 17262.3 7
  128.0495 67446.7 30
  128.0621 385953 172
  129.0699 508603.5 227
  130.0651 320779.1 143
  131.073 264220.4 118
  132.0808 197973.8 88
  135.0263 162510.7 72
  144.0808 212864 95
  145.076 63329 28
  145.0887 13809.7 6
  146.0601 34345.5 15
  146.0965 254787.6 113
  148.0216 43729.9 19
  150.0372 169541 75
  155.0604 150566.4 67
  178.0686 2233931.9 999
  188.0526 50002.7 22
  205.0793 529126.6 236
