ACCESSION: MSBNK-LCSB-LU045304
RECORD_TITLE: Albendazole; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 453
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8375
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8373
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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$EXACT_MASS: 265.0885
CH$SMILES: CCCSC1=CC=C2NC(NC(=O)OC)=NC2=C1
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
D00134
CH$LINK: PUBCHEM
CID:2082
CH$LINK: INCHIKEY
HXHWSAZORRCQMX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
1998
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.061 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 266.0958
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23764960.25
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-000x-0940000000-08f87b376d38d90de66c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0021 C3HO+ 1 53.0022 -1.21
69.0085 C2HN2O+ 1 69.0083 2.86
74.0963 C4H12N+ 1 74.0964 -1.33
122.006 C6H4NS+ 1 122.0059 0.61
131.0478 C7H5N3+ 2 131.0478 0.19
133.0639 C7H7N3+ 2 133.0634 3.33
136.0094 C6H4N2S+ 1 136.009 3.41
146.0716 C8H8N3+ 2 146.0713 1.9
147.0425 C7H5N3O+ 2 147.0427 -1.25
147.0788 C8H9N3+ 2 147.0791 -1.93
150.0248 C7H6N2S+ 1 150.0246 1.09
158.035 C8H4N3O+ 2 158.0349 0.98
159.0427 C8H5N3O+ 2 159.0427 0.22
160.0505 C8H6N3O+ 2 160.0505 -0.52
163.0199 C7H5N3S+ 3 163.0199 0.05
164.0277 C7H6N3S+ 3 164.0277 0.07
165.0356 C7H7N3S+ 3 165.0355 0.27
177.0358 C8H7N3S+ 2 177.0355 1.64
179.0511 C8H9N3S+ 2 179.0512 -0.22
190.0072 C8H4N3OS+ 2 190.007 1.24
191.0149 C8H5N3OS+ 2 191.0148 0.53
192.0225 C8H6N3OS+ 2 192.0226 -0.56
205.0303 C9H7N3OS+ 2 205.0304 -0.44
206.0738 C10H12N3S+ 2 206.0746 -3.94
223.041 C9H9N3O2S+ 1 223.041 0.02
234.0695 C11H12N3OS+ 1 234.0696 -0.07
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
53.0021 9237.3 1
69.0085 12802.3 1
74.0963 12068.1 1
122.006 9785.8 1
131.0478 14920.5 1
133.0639 9250.2 1
136.0094 9158.5 1
146.0716 12616 1
147.0425 10386 1
147.0788 15186 1
150.0248 16868 1
158.035 13100.9 1
159.0427 2382709.5 275
160.0505 125885 14
163.0199 92902.6 10
164.0277 153516.7 17
165.0356 27326.2 3
177.0358 12677.1 1
179.0511 61552.5 7
190.0072 84329.5 9
191.0149 8644380 999
192.0225 6063585.5 700
205.0303 68890 7
206.0738 26840 3
223.041 58832.4 6
234.0695 8393101 969
//
