ACCESSION: MSBNK-LCSB-LU118701
RECORD_TITLE: CI-959; LC-ESI-QFT; MS2; CE: 15; 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 9157
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9156
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 5668280
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-0090000000-fd7aa898a416e8b0f4c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
86.0461 CH4N5+ 1 86.0461 -0.83
112.0253 C2H2N5O+ 2 112.0254 -0.44
128.0931 C4H10N5+ 2 128.0931 -0.12
154.0723 C5H8N5O+ 2 154.0723 -0.15
179.0162 C9H7O2S+ 2 179.0161 0.26
181.0317 C9H9O2S+ 2 181.0318 -0.38
194.0267 C9H8NO2S+ 2 194.027 -1.43
207.0111 C10H7O3S+ 3 207.011 0.12
221.0631 C12H13O2S+ 2 221.0631 0.18
223.0784 C12H15O2S+ 2 223.0787 -1.47
249.058 C13H13O3S+ 2 249.058 0.22
264.0438 C11H10N3O3S+ 3 264.0437 0.22
292.0499 C11H10N5O3S+ 2 292.0499 0.15
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
86.0461 22263.7 23
112.0253 16018.8 17
128.0931 54900.3 58
154.0723 64345.3 68
179.0162 23012.7 24
181.0317 26564.6 28
194.0267 2180.9 2
207.0111 549692.8 584
221.0631 64907 69
223.0784 16982 18
249.058 194535.9 206
264.0438 48801.3 51
292.0499 939244 999
//
