ACCESSION: MSBNK-LCSB-LU118756
RECORD_TITLE: CI-959; LC-ESI-QFT; MS2; CE: 90; 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 4644
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4643
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 35534401.86719
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: splash10-03di-0900000000-830cc2be748ae8b96ff3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.9985 C2NO- 1 53.9985 -1.15
56.9804 C2HS- 1 56.9804 -1.02
82.996 C4H3S- 1 82.9961 -0.6
93.0344 C6H5O- 2 93.0346 -2.26
95.0139 C5H3O2- 2 95.0139 0.65
106.9961 C6H3S- 1 106.9961 0.4
108.0218 C6H4O2- 2 108.0217 0.8
110.0108 C2N5O- 2 110.0108 0.07
110.991 C5H3OS- 2 110.991 0.23
112.9977 C3HN2O3- 1 112.9993 -14.29
114.001 C2H2N4S- 2 114.0006 4.08
121.0295 C7H5O2- 2 121.0295 -0.26
122.0328 H4N5O3- 1 122.032 6.91
122.991 C6H3OS- 2 122.991 0.02
134.9911 C7H3OS- 2 134.991 0.47
138.0145 C7H6OS- 2 138.0145 -0.03
138.9856 C6H3O2S- 2 138.9859 -2.25
147.9988 C8H4OS- 2 147.9988 0.06
148.9941 C7H3NOS- 2 148.9941 -0.01
150.9859 C7H3O2S- 2 150.9859 -0.03
154.9808 C6H3O3S- 2 154.9808 0
160.9943 C8H3NOS- 2 160.9941 1.51
162.986 C8H3O2S- 2 162.9859 0.53
163.9938 C8H4O2S- 2 163.9937 0.26
172.9942 C9H3NOS- 2 172.9941 0.6
178.0095 C9H6O2S- 2 178.0094 0.53
179.0175 C9H7O2S- 2 179.0172 1.4
188.0051 C9H4N2OS- 2 188.005 0.82
188.9891 C9H3NO2S- 2 188.989 0.46
190.9808 C9H3O3S- 3 190.9808 0.04
191.0173 C10H7O2S- 2 191.0172 0.31
194.0041 C9H6O3S- 3 194.0043 -1.02
202.9916 C9H3N2O2S- 2 202.9921 -2.54
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
53.9985 29974.3 26
56.9804 7206.9 6
82.996 11172.5 9
93.0344 3385.2 2
95.0139 5597 4
106.9961 72178.1 63
108.0218 22964.1 20
110.0108 40714 35
110.991 35180 31
112.9977 7776.9 6
114.001 5532.1 4
121.0295 39005.3 34
122.0328 19763.1 17
122.991 11164.3 9
134.9911 586506.6 516
138.0145 5614.6 4
138.9856 4301.3 3
147.9988 7945.8 7
148.9941 33148.8 29
150.9859 25597.7 22
154.9808 13337.9 11
160.9943 5660.2 4
162.986 1133673.9 999
163.9938 986326.3 869
172.9942 2139.6 1
178.0095 10291.5 9
179.0175 26840.2 23
188.0051 3116.8 2
188.9891 54066.9 47
190.9808 6542.5 5
191.0173 7834.8 6
194.0041 11386.6 10
202.9916 3518.5 3
//
