ACCESSION: MSBNK-LCSB-LU118755
RECORD_TITLE: CI-959; LC-ESI-QFT; MS2; CE: 75; 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 4658
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4656
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 34797835.7793
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: splash10-03k9-0900000000-a69b7ba5019e1656e83d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.9985 C2NO- 1 53.9985 -0.37
82.9962 C4H3S- 1 82.9961 1.05
93.0345 C6H5O- 2 93.0346 -0.54
95.0138 C5H3O2- 2 95.0139 -0.32
106.996 C6H3S- 1 106.9961 -0.67
108.0217 C6H4O2- 2 108.0217 0.45
110.0108 C2N5O- 2 110.0108 0.14
110.991 C5H3OS- 2 110.991 -0.25
112.9977 C3HN2O3- 1 112.9993 -13.41
114.001 C2H2N4S- 2 114.0006 3.75
121.0295 C7H5O2- 2 121.0295 0.05
122.0329 H4N5O3- 1 122.032 7.34
122.991 C6H3OS- 2 122.991 -0.17
134.9911 C7H3OS- 2 134.991 0.47
138.0145 C7H6OS- 2 138.0145 0.2
138.9861 C6H3O2S- 2 138.9859 1.38
147.9989 C8H4OS- 2 147.9988 0.37
148.994 C7H3NOS- 2 148.9941 -0.32
150.9855 C7H3O2S- 2 150.9859 -2.66
154.0088 C7H6O2S- 2 154.0094 -3.94
154.9808 C6H3O3S- 2 154.9808 -0.1
156.9876 C8HN2S- 1 156.9866 6.11
162.986 C8H3O2S- 2 162.9859 0.25
163.9938 C8H4O2S- 2 163.9937 0.17
178.0095 C9H6O2S- 2 178.0094 0.53
179.0172 C9H7O2S- 2 179.0172 -0.22
188.0044 C9H4N2OS- 3 188.005 -2.99
188.989 C9H3NO2S- 2 188.989 0.06
190.981 C9H3O3S- 3 190.9808 1.08
191.0172 C10H7O2S- 2 191.0172 -0.33
194.0043 C9H6O3S- 3 194.0043 0
231.9949 C10H4N2O3S- 4 231.9948 0.41
246.0104 C11H6N2O3S- 4 246.0105 -0.17
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
53.9985 7936.1 27
82.9962 14333 49
93.0345 7140.2 24
95.0138 2283.9 7
106.996 3387.6 11
108.0217 4122.2 14
110.0108 24145.4 84
110.991 13733.9 47
112.9977 18538.9 64
114.001 10228.4 35
121.0295 195303.6 680
122.0329 112210 391
122.991 8095.4 28
134.9911 36459.4 127
138.0145 6376.1 22
138.9861 3720.3 12
147.9989 2459.5 8
148.994 8328 29
150.9855 1799.3 6
154.0088 1906.7 6
154.9808 15377.2 53
156.9876 6469.3 22
162.986 286528.1 999
163.9938 277188.6 966
178.0095 9798.7 34
179.0172 47703.1 166
188.0044 2103.4 7
188.989 34790 121
190.981 4225.1 14
191.0172 4068.8 14
194.0043 13423.3 46
231.9949 5267.7 18
246.0104 2497.2 8
//
