ACCESSION: MSBNK-Eawag-EQ358058
RECORD_TITLE: Albendazole; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-0a4i-9200000000-109010056dd851a50ae4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 0.15
56.9805 C2HS- 1 56.9804 0.97
57.9758 CNS- 1 57.9757 1.32
64.0068 C3N2- 1 64.0067 2.08
64.0193 C4H2N- 1 64.0193 0.43
65.0146 C3HN2- 1 65.0145 1.67
71.9678 C2OS- 1 71.9675 3.42
74.0038 C5N- 1 74.0036 2.4
76.0194 C5H2N- 1 76.0193 1.41
77.0147 C4HN2- 1 77.0145 2.19
79.9728 C4S- 1 79.9726 1.88
80.9806 C4HS- 1 80.9804 1.42
81.9758 C3NS- 1 81.9757 1.18
83.9789 C2N2S- 1 83.9788 1.58
83.9914 C3H2NS- 1 83.9913 0.43
89.0147 C5HN2- 1 89.0145 1.67
90.0099 C4N3- 1 90.0098 1.33
90.0223 C5H2N2- 1 90.0223 -0.07
91.0302 C5H3N2- 1 91.0302 0.64
94.9836 C4HNS- 1 94.9835 0.65
101.0146 C6HN2- 1 101.0145 0.97
102.0225 C6H2N2- 1 102.0223 1.5
105.9758 C5NS- 1 105.9757 1.48
106.9836 C5HNS- 1 106.9835 0.48
107.9791 C4N2S- 1 107.9788 2.71
107.9915 C5H2NS- 1 107.9913 1.45
108.9867 C4HN2S- 1 108.9866 0.62
116.0255 C6H2N3- 1 116.0254 0.43
120.9994 C6H3NS- 1 120.9992 2.33
126.0101 C7N3- 1 126.0098 2.53
127.0177 C7HN3- 1 127.0176 0.9
129.0334 C7H3N3- 1 129.0332 0.89
132.9867 C6HN2S- 1 132.9866 1.11
135.0025 C6H3N2S- 1 135.0022 1.76
156.0206 C8H2N3O- 1 156.0203 1.89
159.9977 C7H2N3S- 1 159.9975 1.55
161.0057 C7H3N3S- 1 161.0053 2.13
189 C8H3N3OS- 1 189.0002 -1.17
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
50.0036 25480.4 17
56.9805 44384 31
57.9758 1424140.2 999
64.0068 7054.3 4
64.0193 4055.4 2
65.0146 228963.7 160
71.9678 3531.2 2
74.0038 107153.5 75
76.0194 41298.9 28
77.0147 1792.9 1
79.9728 17239.1 12
80.9806 8715.4 6
81.9758 321550.5 225
83.9789 1851.7 1
83.9914 2704.3 1
89.0147 64065.4 44
90.0099 22496.8 15
90.0223 3592.4 2
91.0302 6523.1 4
94.9836 7581.9 5
101.0146 35700.2 25
102.0225 3006.3 2
105.9758 71338.3 50
106.9836 3831.8 2
107.9791 1739.8 1
107.9915 9685.1 6
108.9867 35191.3 24
116.0255 7219.4 5
120.9994 2001.3 1
126.0101 2131.5 1
127.0177 10242.7 7
129.0334 11990.4 8
132.9867 61182.4 42
135.0025 33185.2 23
156.0206 19986.8 14
159.9977 282029.1 197
161.0057 2235.2 1
189 1978.8 1
//
