ACCESSION: MSBNK-LCSB-LU118704
RECORD_TITLE: CI-959; LC-ESI-QFT; MS2; CE: 60; 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 9137
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9136
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 6207657.5625
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: splash10-000i-2920000000-85378ca42ec1d554743a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.04 CH4N3+ 1 58.04 0.62
68.9793 C3HS+ 1 68.9793 -0.35
69.0083 C2HN2O+ 1 69.0083 -0.24
79.0543 C6H7+ 1 79.0542 0.5
84.0192 C2H2N3O+ 1 84.0192 0.12
86.0461 CH4N5+ 1 86.0461 0.15
95.0492 C6H7O+ 2 95.0491 0.14
107.0492 C7H7O+ 2 107.0491 0.21
109.0648 C7H9O+ 2 109.0648 -0.35
112.0254 C2H2N5O+ 2 112.0254 0.45
117.0215 C7H3NO+ 2 117.0209 5.32
119.0491 C8H7O+ 3 119.0491 -0.43
121.0108 C7H5S+ 1 121.0106 1.45
123.9978 C6H4OS+ 2 123.9977 0.46
125.0597 C7H9O2+ 2 125.0597 -0.17
128.0928 C4H10N5+ 2 128.0931 -1.79
135.0441 C8H7O2+ 3 135.0441 0.26
135.9978 C7H4OS+ 2 135.9977 0.76
138.0134 C7H6OS+ 2 138.0134 -0.21
139.0213 C7H7OS+ 2 139.0212 0.36
147.9977 C8H4OS+ 2 147.9977 -0.25
151.0213 C8H7OS+ 2 151.0212 0.41
153.0369 C8H9OS+ 2 153.0369 0.43
159.0804 C11H11O+ 5 159.0804 -0.46
160.0881 C11H12O+ 5 160.0883 -1.01
163.0213 C9H7OS+ 2 163.0212 0.45
163.9927 C8H4O2S+ 2 163.9927 0.14
166.0081 C8H6O2S+ 2 166.0083 -1.49
178.0447 C10H10OS+ 2 178.0447 0.11
179.0162 C9H7O2S+ 2 179.0161 0.26
181.0318 C9H9O2S+ 2 181.0318 0.3
191.9873 C9H4O3S+ 2 191.9876 -1.46
193.068 C11H13OS+ 2 193.0682 -1.04
194.0273 C9H8NO2S+ 2 194.027 1.48
207.0111 C10H7O3S+ 3 207.011 0.42
209.9982 C10H2N4S+ 3 209.9995 -6.05
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
58.04 11259.6 16
68.9793 2459.3 3
69.0083 13058.8 19
79.0543 4137 6
84.0192 3204.8 4
86.0461 358439.7 533
95.0492 6456.3 9
107.0492 10522.1 15
109.0648 3494.8 5
112.0254 85721.6 127
117.0215 2540.2 3
119.0491 7785.4 11
121.0108 2109 3
123.9978 3504.5 5
125.0597 6574 9
128.0928 2496.9 3
135.0441 138653.6 206
135.9978 16661.1 24
138.0134 3976.6 5
139.0213 671172.9 999
147.9977 2491 3
151.0213 207635 309
153.0369 14234.2 21
159.0804 8117.6 12
160.0881 3891.1 5
163.0213 14664.5 21
163.9927 5562.2 8
166.0081 10940.4 16
178.0447 30456.8 45
179.0162 284286.8 423
181.0318 15837.5 23
191.9873 7079.4 10
193.068 7143.1 10
194.0273 6389.1 9
207.0111 438351 652
209.9982 26247.4 39
//
