ACCESSION: MSBNK-LCSB-LU118703
RECORD_TITLE: CI-959; LC-ESI-QFT; MS2; CE: 45; 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 1187
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9164
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9162
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: CI-959
CH$NAME: CI-959 free acid
CH$NAME: 5-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H15N5O3S
CH$EXACT_MASS: 333.0896
CH$SMILES: COC1=CC2=C(SC(C(=O)NC3=NN=NN3)=C2OC(C)C)C=C1
CH$IUPAC: InChI=1S/C14H15N5O3S/c1-7(2)22-11-9-6-8(21-3)4-5-10(9)23-12(11)13(20)15-14-16-18-19-17-14/h4-7H,1-3H3,(H2,15,16,17,18,19,20)
CH$LINK: CAS
104795-66-6
CH$LINK: PUBCHEM
CID:159289
CH$LINK: INCHIKEY
TVVXHFWWAYXBNC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
140096
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 17.398 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 334.0968
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6905179.75
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: splash10-0a4i-2690000000-5045aac30e8960ecdd75
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0401 CH4N3+ 1 58.04 1.87
69.0083 C2HN2O+ 1 69.0083 -0.13
84.0193 C2H2N3O+ 1 84.0192 0.85
86.0462 CH4N5+ 1 86.0461 0.59
91.0544 C7H7+ 1 91.0542 1.48
107.0493 C7H7O+ 2 107.0491 1.14
112.0254 C2H2N5O+ 2 112.0254 0.45
128.0932 C4H10N5+ 2 128.0931 1.19
135.0442 C8H7O2+ 3 135.0441 0.71
139.0213 C7H7OS+ 2 139.0212 0.8
151.0214 C8H7OS+ 2 151.0212 1.32
153.0367 C8H9OS+ 2 153.0369 -0.76
159.0803 C11H11O+ 5 159.0804 -0.75
160.088 C11H12O+ 5 160.0883 -1.58
163.0213 C9H7OS+ 2 163.0212 0.45
163.9933 C8H4O2S+ 2 163.9927 3.68
166.0082 C8H6O2S+ 2 166.0083 -0.38
178.045 C10H10OS+ 2 178.0447 1.57
179.0162 C9H7O2S+ 2 179.0161 0.52
181.0319 C9H9O2S+ 2 181.0318 0.89
191.0164 C10H7O2S+ 2 191.0161 1.18
191.9877 C9H4O3S+ 3 191.9876 0.61
193.0683 C11H13OS+ 2 193.0682 0.78
194.027 C9H8NO2S+ 2 194.027 -0.25
207.0112 C10H7O3S+ 3 207.011 0.71
209.998 C7H4N3O3S+ 3 209.9968 5.98
221.0634 C12H13O2S+ 2 221.0631 1.36
249.0206 C10H7N3O3S+ 2 249.0203 1.54
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
58.0401 8597.5 7
69.0083 6703.8 5
84.0193 4155.7 3
86.0462 326194.4 275
91.0544 3053.3 2
107.0493 2594.9 2
112.0254 94713.7 80
128.0932 9634.9 8
135.0442 54092.9 45
139.0213 248572.4 210
151.0214 23247.9 19
153.0367 11377.7 9
159.0803 6767.3 5
160.088 1980.9 1
163.0213 16896.2 14
163.9933 2378 2
166.0082 5732.4 4
178.045 21231.1 17
179.0162 317495.6 268
181.0319 54319.7 45
191.0164 4069.1 3
191.9877 2649.5 2
193.0683 37413.7 31
194.027 16164.4 13
207.0112 1182222.8 999
209.998 25664.8 21
221.0634 5514.3 4
249.0206 2469.4 2
//
