ACCESSION: MSBNK-Eawag-EQ358057
RECORD_TITLE: Albendazole; LC-ESI-QFT; MS2; CE: 120; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3580

CH$NAME: Albendazole
CH$NAME: Methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₅N₃O₂S
CH$EXACT_MASS: 265.08850
CH$SMILES: CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC
CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
CH$LINK: CAS 54965-21-8
CH$LINK: CHEBI 16664
CH$LINK: KEGG C01779
CH$LINK: PUBCHEM CID:2082
CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1998
CH$LINK: COMPTOX DTXSID0022563

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 7.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 232.0549
MS$FOCUSED_ION: PRECURSOR_M/Z 264.0812
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0a4i-9600000000-7a4cee3070ee6f08b2cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -0.65
  56.9805 C2HS- 1 56.9804 0.97
  57.9758 CNS- 1 57.9757 1.32
  63.9625 O2S- 1 63.9624 0.8
  64.0067 C3N2- 1 64.0067 0.68
  65.0146 C3HN2- 1 65.0145 1.67
  65.9987 C3NO- 1 65.9985 1.86
  71.9678 C2OS- 1 71.9675 3.42
  74.0038 C5N- 1 74.0036 2.4
  76.0194 C5H2N- 1 76.0193 1.81
  77.0147 C4HN2- 1 77.0145 2.84
  79.9728 C4S- 1 79.9726 2.01
  80.9806 C4HS- 1 80.9804 1.42
  81.9758 C3NS- 1 81.9757 1.42
  83.9789 C2N2S- 1 83.9788 1.81
  83.9913 C3H2NS- 1 83.9913 -0.52
  89.0146 C5HN2- 1 89.0145 1.22
  90.01 C4N3- 1 90.0098 2.44
  90.0224 C5H2N2- 1 90.0223 0.59
  91.0302 C5H3N2- 1 91.0302 0.75
  94.9837 C4HNS- 1 94.9835 1.49
  101.0146 C6HN2- 1 101.0145 0.97
  102.0225 C6H2N2- 1 102.0223 1.41
  105.9758 C5NS- 1 105.9757 1.29
  106.0174 C5H2N2O- 1 106.0173 1.03
  106.9835 C5HNS- 1 106.9835 -0.55
  107.9789 C4N2S- 1 107.9788 1.13
  107.9916 C5H2NS- 1 107.9913 2.1
  108.9868 C4HN2S- 1 108.9866 1.44
  116.0255 C6H2N3- 1 116.0254 0.94
  117.0096 C6HN2O- 1 117.0094 1.4
  120.9994 C6H3NS- 1 120.9992 1.99
  126.01 C7N3- 1 126.0098 1.5
  127.0179 C7HN3- 1 127.0176 2.4
  128.0258 C7H2N3- 1 128.0254 2.65
  129.0335 C7H3N3- 1 129.0332 1.97
  132.9868 C6HN2S- 1 132.9866 1.33
  133.9946 C6H2N2S- 1 133.9944 1.29
  135.0025 C6H3N2S- 1 135.0022 1.91
  156.0207 C8H2N3O- 1 156.0203 2.15
  158.0362 C8H4N3O- 1 158.036 1.17
  159.9978 C7H2N3S- 1 159.9975 1.74
  161.0056 C7H3N3S- 1 161.0053 1.57
  162.0133 C7H4N3S- 1 162.0131 1.16
  189.0005 C8H3N3OS- 1 189.0002 1.42
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  50.0036 8764.7 5
  56.9805 22103.9 12
  57.9758 1708655.5 999
  63.9625 1998.4 1
  64.0067 8669.1 5
  65.0146 221320.2 129
  65.9987 13857.2 8
  71.9678 8865.4 5
  74.0038 51546.1 30
  76.0194 12683.2 7
  77.0147 2343.9 1
  79.9728 10592.1 6
  80.9806 2672.5 1
  81.9758 253925.9 148
  83.9789 1969.1 1
  83.9913 2730.5 1
  89.0146 30352.9 17
  90.01 7042.9 4
  90.0224 40497.6 23
  91.0302 17581.4 10
  94.9837 21048.4 12
  101.0146 57967.3 33
  102.0225 13248.3 7
  105.9758 28053.1 16
  106.0174 8534.1 4
  106.9835 12376.6 7
  107.9789 2684.7 1
  107.9916 7083.3 4
  108.9868 93458.7 54
  116.0255 21268.4 12
  117.0096 2403.6 1
  120.9994 2622.3 1
  126.01 9594.5 5
  127.0179 6746.7 3
  128.0258 7795.7 4
  129.0335 35538.6 20
  132.9868 114062.3 66
  133.9946 49427.9 28
  135.0025 95865.2 56
  156.0207 35695.3 20
  158.0362 3613.6 2
  159.9978 994012 581
  161.0056 151543.2 88
  162.0133 2531 1
  189.0005 139880.5 81
//