ACCESSION: EA285712
RECORD_TITLE: Levamisole; LC-ESI-ITFT; MS2; 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  58.995 1 C2H3S+ 58.995 0.04
  59.9901 1 CH2NS+ 59.9902 -3.11
  61.0106 1 C2H5S+ 61.0106 0.04
  74.0059 1 C2H4NS+ 74.0059 0.32
  77.0385 1 C6H5+ 77.0386 -0.6
  79.0542 1 C6H7+ 79.0542 -0.46
  86.0059 1 C3H4NS+ 86.0059 0.04
  88.0216 1 C3H6NS+ 88.0215 0.38
  91.0543 1 C7H7+ 91.0542 0.48
  103.0324 1 C3H7N2S+ 103.0324 0.04
  103.0542 1 C8H7+ 103.0542 0.03
  104.0496 1 C7H6N+ 104.0495 1.68
  104.0621 1 C8H8+ 104.0621 0.27
  105.0699 1 C8H9+ 105.0699 0.32
  106.0651 1 C7H8N+ 106.0651 -0.34
  115.0543 1 C9H7+ 115.0542 0.99
  117.0574 1 C8H7N+ 117.0573 0.51
  117.0699 1 C9H9+ 117.0699 0.46
  118.0652 1 C8H8N+ 118.0651 0.63
  119.0729 1 C8H9N+ 119.073 -0.51
  119.0854 1 C9H11+ 119.0855 -1.23
  120.0807 1 C8H10N+ 120.0808 -0.63
  123.0264 1 C7H7S+ 123.0263 0.67
  127.0324 1 C5H7N2S+ 127.0324 -0.12
  128.0495 1 C9H6N+ 128.0495 0.42
  128.0621 1 C10H8+ 128.0621 0.14
  129.0699 1 C10H9+ 129.0699 0.34
  130.0651 1 C9H8N+ 130.0651 0.11
  131.073 1 C9H9N+ 131.073 0.22
  132.0808 1 C9H10N+ 132.0808 0.18
  135.0264 1 C8H7S+ 135.0263 0.46
  144.0809 1 C10H10N+ 144.0808 0.58
  145.0761 1 C9H9N2+ 145.076 0.17
  146.0601 1 C9H8NO+ 146.06 0.41
  146.0965 1 C10H12N+ 146.0964 0.17
  148.0214 1 C8H6NS+ 148.0215 -1.19
  150.0372 1 C8H8NS+ 150.0372 0.16
  155.0604 1 C10H7N2+ 155.0604 0.1
  178.0686 1 C10H12NS+ 178.0685 0.8
  188.0529 1 C11H10NS+ 188.0528 0.18
  205.0796 1 C11H13N2S+ 205.0794 0.95
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  58.995 24821.9 5
  59.9901 9630.6 2
  61.0106 125765.2 26
  74.0059 32684.4 6
  77.0385 24832.2 5
  79.0542 48378.3 10
  86.0059 63761.2 13
  88.0216 239797.7 50
  91.0543 1070251.2 223
  103.0324 17821.8 3
  103.0542 157475.3 32
  104.0496 30329.9 6
  104.0621 28474 5
  105.0699 487067.8 101
  106.0651 30678.8 6
  115.0543 75771.7 15
  117.0574 220682.3 46
  117.0699 613307.1 128
  118.0652 587692.6 122
  119.0729 30819.4 6
  119.0854 63302.3 13
  120.0807 27133.5 5
  123.0264 1296418 270
  127.0324 20016.1 4
  128.0495 67647.2 14
  128.0621 194834 40
  129.0699 733980.8 153
  130.0651 151016.7 31
  131.073 237518.6 49
  132.0808 121773.2 25
  135.0264 170990.9 35
  144.0809 233297.9 48
  145.0761 176255 36
  146.0601 34084.3 7
  146.0965 626767.9 130
  148.0214 29782 6
  150.0372 308270.1 64
  155.0604 66541 13
  178.0686 4781764.9 999
  188.0529 97769.5 20
  205.0796 2767961.5 578
