ACCESSION: MSBNK-LCSB-LU118702
RECORD_TITLE: CI-959; LC-ESI-QFT; MS2; CE: 30; 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 9184
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9183
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 7697311.25
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: splash10-0a4i-1290000000-f0ed3518cb59b73ef6ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.04 CH4N3+ 1 58.04 -0.36
84.0192 C2H2N3O+ 1 84.0192 -0.06
86.0461 CH4N5+ 1 86.0461 -0.03
112.0254 C2H2N5O+ 2 112.0254 0.04
128.0931 C4H10N5+ 2 128.0931 -0.12
135.0445 C8H7O2+ 3 135.0441 2.97
139.0213 C7H7OS+ 2 139.0212 0.47
154.0723 C5H8N5O+ 2 154.0723 0.05
159.0809 C11H11O+ 4 159.0804 2.8
163.0213 C9H7OS+ 2 163.0212 0.45
178.0447 C10H10OS+ 2 178.0447 0.29
179.0162 C9H7O2S+ 2 179.0161 0.35
181.0318 C9H9O2S+ 2 181.0318 -0.04
191.0156 C10H7O2S+ 3 191.0161 -2.89
191.988 C9H4O3S+ 3 191.9876 2.12
193.0682 C11H13OS+ 2 193.0682 -0.01
194.0271 C9H8NO2S+ 2 194.027 0.15
207.0111 C10H7O3S+ 3 207.011 0.34
209.9979 C7H4N3O3S+ 3 209.9968 5.47
221.0631 C12H13O2S+ 2 221.0631 0.25
223.0794 C12H15O2S+ 3 223.0787 3.18
249.0196 C10H7N3O3S+ 3 249.0203 -2.63
249.0581 C13H13O3S+ 2 249.058 0.52
264.0439 C11H10N3O3S+ 3 264.0437 0.68
292.0499 C11H10N5O3S+ 2 292.0499 0.05
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
58.04 3999.8 2
84.0192 4877.8 2
86.0461 203136.6 124
112.0254 78739.7 48
128.0931 51078.1 31
135.0445 2206.9 1
139.0213 11298.7 6
154.0723 17696.4 10
159.0809 2635.4 1
163.0213 3434.2 2
178.0447 3030.4 1
179.0162 193466.2 118
181.0318 79181.6 48
191.0156 3415.5 2
191.988 2455.4 1
193.0682 42487.9 26
194.0271 14689.7 9
207.0111 1627859.2 999
209.9979 6382 3
221.0631 41576.8 25
223.0794 2942.8 1
249.0196 2505.1 1
249.0581 27113.6 16
264.0439 21995 13
292.0499 55187 33
//
