ACCESSION: MSBNK-LCSB-LU045306
RECORD_TITLE: Albendazole; LC-ESI-QFT; MS2; CE: 90; 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 8331
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8330
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 23736949
MS$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$SPLASH: splash10-052f-0900000000-c0333b2231c59b9f0322
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.27
69.0083 C2HN2O+ 1 69.0083 0.09
74.0962 C4H12N+ 1 74.0964 -2.98
77.0258 C5H3N+ 1 77.026 -2.67
92.0367 C5H4N2+ 1 92.0369 -1.73
96.0028 C5H4S+ 1 96.0028 -0.69
96.998 C4H3NS+ 1 96.9981 -0.79
97.0522 C5H7NO+ 1 97.0522 -0.14
103.0416 C7H5N+ 1 103.0417 -0.27
104.0368 C6H4N2+ 1 104.0369 -0.94
105.0447 C6H5N2+ 1 105.0447 -0.24
106.0526 C6H6N2+ 1 106.0525 0.23
108.998 C5H3NS+ 1 108.9981 -0.41
111.0137 C5H5NS+ 1 111.0137 -0.26
118.0526 C7H6N2+ 1 118.0525 0.07
119.0478 C6H5N3+ 2 119.0478 -0.26
120.0557 C6H6N3+ 2 120.0556 0.23
120.998 C6H3NS+ 1 120.9981 -0.68
122.0058 C6H4NS+ 1 122.0059 -0.83
122.0475 C6H6N2O+ 1 122.0475 0.09
123.0136 C6H5NS+ 1 123.0137 -0.6
130.0399 C7H4N3+ 2 130.04 -0.77
131.0477 C7H5N3+ 2 131.0478 -0.39
132.0555 C7H6N3+ 2 132.0556 -1.29
133.0635 C7H7N3+ 2 133.0634 0.12
134.0473 C7H6N2O+ 1 134.0475 -1.52
134.0713 C7H8N3+ 2 134.0713 0.37
136.0089 C6H4N2S+ 1 136.009 -0.3
137.0167 C6H5N2S+ 1 137.0168 -0.39
146.0716 C8H8N3+ 2 146.0713 2.32
147.0427 C7H5N3O+ 2 147.0427 -0.42
148.0092 C7H4N2S+ 1 148.009 1.68
149.0168 C7H5N2S+ 1 149.0168 0.36
150.0247 C7H6N2S+ 1 150.0246 0.48
158.0349 C8H4N3O+ 2 158.0349 0.11
159.0426 C8H5N3O+ 2 159.0427 -0.45
160.0504 C8H6N3O+ 2 160.0505 -0.9
162.0119 C7H4N3S+ 3 162.012 -0.82
163.0197 C7H5N3S+ 3 163.0199 -0.79
164.0275 C7H6N3S+ 3 164.0277 -0.96
165.0114 C7H5N2OS+ 1 165.0117 -1.64
165.0354 C7H7N3S+ 3 165.0355 -0.75
166.0197 C7H6N2OS+ 1 166.0195 0.78
172.0506 C9H6N3O+ 2 172.0505 0.6
177.0356 C8H7N3S+ 2 177.0355 0.61
178.0433 C8H8N3S+ 2 178.0433 -0.32
179.0511 C8H9N3S+ 2 179.0512 -0.13
186.041 C10H6N2O2+ 1 186.0424 -7.15
190.007 C8H4N3OS+ 2 190.007 0.03
191.0147 C8H5N3OS+ 2 191.0148 -0.59
192.0224 C8H6N3OS+ 2 192.0226 -0.96
204.0226 C9H6N3OS+ 2 204.0226 -0.1
205.0301 C9H7N3OS+ 3 205.0304 -1.78
234.0694 C11H12N3OS+ 1 234.0696 -0.65
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
53.0022 15362.3 1
69.0083 22797.9 2
74.0962 10811.7 1
77.0258 26210.1 2
92.0367 52675.6 5
96.0028 80344.4 8
96.998 21687.7 2
97.0522 11710.5 1
103.0416 37091.2 3
104.0368 168150.8 17
105.0447 139371.2 14
106.0526 30380.2 3
108.998 78621.1 8
111.0137 32863.7 3
118.0526 25435.9 2
119.0478 726814.8 74
120.0557 51260.5 5
120.998 209064 21
122.0058 229077.7 23
122.0475 21405.6 2
123.0136 136105.6 13
130.0399 143097 14
131.0477 1070720.5 109
132.0555 75123.9 7
133.0635 93081.2 9
134.0473 27260.7 2
134.0713 21999.7 2
136.0089 1144739.6 117
137.0167 107343.8 10
146.0716 39368.8 4
147.0427 528546.8 54
148.0092 32362.3 3
149.0168 54470.5 5
150.0247 68703.7 7
158.0349 143414.6 14
159.0426 8648397 885
160.0504 172964.6 17
162.0119 105911.5 10
163.0197 2907605.8 297
164.0275 568612.6 58
165.0114 12478.8 1
165.0354 59592.9 6
166.0197 70582.2 7
172.0506 17816.5 1
177.0356 13841.8 1
178.0433 19128.1 1
179.0511 22519.9 2
186.041 21155.3 2
190.007 184237.1 18
191.0147 9760733 999
192.0224 1502703.4 153
204.0226 90232.2 9
205.0301 11624.2 1
234.0694 123973.5 12
//
