ACCESSION: MSBNK-LCSB-LU118751
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 4666
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4664
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 NEGATIVE
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 17.310 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 329.1061
MS$FOCUSED_ION: PRECURSOR_M/Z 332.0823
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 36047713.52539
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: splash10-00di-0943000000-e05c84e46d2b59623f3a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0394 C6H5- 1 77.0397 -2.91
110.0108 C2N5O- 2 110.0108 -0.63
121.0295 C7H5O2- 2 121.0295 -0.33
122.0328 H4N5O3- 1 122.032 6.78
123.033 C6H5NO2- 3 123.0326 3.84
124.037 C7H8S- 1 124.0352 14.68
156.9874 C8HN2S- 1 156.9866 4.85
157.9907 C3H2N4O2S- 3 157.9904 2.1
179.0168 C9H7O2S- 2 179.0172 -2.44
244.0184 C11H6N3O2S- 3 244.0186 -1.08
247.018 C11H7N2O3S- 4 247.0183 -1.03
272.0247 C11H6N5O2S- 3 272.0248 -0.09
275.0365 C12H9N3O3S- 1 275.037 -1.89
276.0444 C12H10N3O3S- 1 276.0448 -1.49
289.0653 C14H13N2O3S- 2 289.0652 0.06
290.0353 C11H8N5O3S- 2 290.0353 -0.16
332.0831 C14H14N5O3S- 1 332.0823 2.34
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
77.0394 2767.6 2
110.0108 196198.3 162
121.0295 1203833.6 999
122.0328 717765.9 595
123.033 11298.9 9
124.037 4145.7 3
156.9874 24402.5 20
157.9907 11635 9
179.0168 3302.1 2
244.0184 9469.9 7
247.018 43112.2 35
272.0247 40252.6 33
275.0365 25872.9 21
276.0444 17914.7 14
289.0653 839648.9 696
290.0353 39968.5 33
332.0831 900119.8 746
//
