ACCESSION: MSBNK-LCSB-LU118752
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 4743
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4742
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 17.310 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 3820722.962891
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: splash10-000j-0290000000-98e722d01a7ea13194fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
82.0047 C2N3O- 1 82.0047 0.28
84.0314 CH2N5- 1 84.0316 -1.69
110.0108 C2N5O- 2 110.0108 -0.21
110.991 C5H3OS- 2 110.991 -0.46
121.0295 C7H5O2- 2 121.0295 -0.08
122.0328 H4N5O3- 1 122.032 6.53
138.986 C6H3O2S- 2 138.9859 0.39
154.9808 C6H3O3S- 2 154.9808 -0.49
163.9938 C8H4O2S- 2 163.9937 0.54
164.0179 C8H6NOS- 2 164.0176 2.37
178.0091 C9H6O2S- 2 178.0094 -1.87
179.0173 C9H7O2S- 2 179.0172 0.21
188.9893 C9H3NO2S- 2 188.989 1.35
203.0288 C10H7N2OS- 2 203.0285 1.86
204.0124 C10H6NO2S- 2 204.0125 -0.58
206.0408 C11H10O2S- 2 206.0407 0.47
221.064 C12H13O2S- 2 221.0642 -0.81
228.9953 C10H3N3O2S- 2 228.9951 0.57
231.9946 C10H4N2O3S- 4 231.9948 -0.91
244.0184 C11H6N3O2S- 3 244.0186 -0.77
246.0105 C11H6N2O3S- 4 246.0105 0.08
247.0183 C11H7N2O3S- 4 247.0183 0.03
272.0245 C11H6N5O2S- 3 272.0248 -0.99
289.0653 C14H13N2O3S- 2 289.0652 0.38
290.0355 C11H8N5O3S- 2 290.0353 0.47
332.0821 C14H14N5O3S- 1 332.0823 -0.6
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
82.0047 8584.7 7
84.0314 1951.1 1
110.0108 255157.9 227
110.991 4417.6 3
121.0295 10143.1 9
122.0328 4790.2 4
138.986 3520.9 3
154.9808 3396.9 3
163.9938 3462.9 3
164.0179 11126 9
178.0091 4396.6 3
179.0173 166691.9 148
188.9893 2642.9 2
203.0288 3980.6 3
204.0124 38481.8 34
206.0408 2522.5 2
221.064 16500.3 14
228.9953 5412.6 4
231.9946 17279.5 15
244.0184 15237.7 13
246.0105 268656.1 239
247.0183 575389.7 511
272.0245 6472.1 5
289.0653 1122863.8 999
290.0355 8019.4 7
332.0821 19684.1 17
//
