ACCESSION: EA285706
RECORD_TITLE: Levamisole; LC-ESI-ITFT; MS2; 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  58.9951 1 C2H3S+ 58.995 1.57
  61.0106 1 C2H5S+ 61.0106 0.04
  74.0059 1 C2H4NS+ 74.0059 0.45
  77.0384 1 C6H5+ 77.0386 -2.42
  79.0543 1 C6H7+ 79.0542 1.05
  86.0059 1 C3H4NS+ 86.0059 -0.19
  88.0216 1 C3H6NS+ 88.0215 1.06
  91.0543 1 C7H7+ 91.0542 0.37
  103.0542 1 C8H7+ 103.0542 0.13
  104.0498 1 C7H6N+ 104.0495 2.64
  105.0699 1 C8H9+ 105.0699 0.51
  106.0652 1 C7H8N+ 106.0651 0.89
  115.054 1 C9H7+ 115.0542 -2.06
  117.0574 1 C8H7N+ 117.0573 1.02
  117.0699 1 C9H9+ 117.0699 0.46
  118.0652 1 C8H8N+ 118.0651 0.46
  119.073 1 C8H9N+ 119.073 0.08
  119.0852 1 C9H11+ 119.0855 -2.41
  120.0806 1 C8H10N+ 120.0808 -1.88
  123.0263 1 C7H7S+ 123.0263 0.43
  128.0497 1 C9H6N+ 128.0495 1.99
  128.0622 1 C10H8+ 128.0621 0.85
  129.07 1 C10H9+ 129.0699 0.72
  130.065 1 C9H8N+ 130.0651 -1.12
  131.073 1 C9H9N+ 131.073 0.15
  132.0808 1 C9H10N+ 132.0808 0.11
  135.0264 1 C8H7S+ 135.0263 0.54
  144.0809 1 C10H10N+ 144.0808 0.58
  145.076 1 C9H9N2+ 145.076 -0.1
  146.0965 1 C10H12N+ 146.0964 0.58
  148.0218 1 C8H6NS+ 148.0215 1.98
  150.0371 1 C8H8NS+ 150.0372 -0.78
  155.0603 1 C10H7N2+ 155.0604 -0.67
  178.0686 1 C10H12NS+ 178.0685 0.69
  188.0532 1 C11H10NS+ 188.0528 1.98
  205.0794 1 C11H13N2S+ 205.0794 0.12
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  58.9951 23844.2 4
  61.0106 115902.9 20
  74.0059 53226 9
  77.0384 19798.4 3
  79.0543 61327.7 10
  86.0059 82682 14
  88.0216 221974.4 39
  91.0543 1249586.2 224
  103.0542 199276 35
  104.0498 39235.2 7
  105.0699 567710.5 101
  106.0652 31397.8 5
  115.054 91114.3 16
  117.0574 266051.6 47
  117.0699 727831.7 130
  118.0652 677023.7 121
  119.073 41506.4 7
  119.0852 81533.3 14
  120.0806 21812.6 3
  123.0263 1444282.2 258
  128.0497 60881 10
  128.0622 198985.4 35
  129.07 823071.1 147
  130.065 136644.9 24
  131.073 264353.1 47
  132.0808 155560.8 27
  135.0264 200356.3 35
  144.0809 244556.4 43
  145.076 166029.5 29
  146.0965 728470.1 130
  148.0218 48877.4 8
  150.0371 309765.2 55
  155.0603 56469.9 10
  178.0686 5571369.1 999
  188.0532 106286 19
  205.0794 3066207.4 549
