ACCESSION: MSBNK-LCSB-LU118705
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 9117
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9116
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 17.398 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 7260306.0625
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-2900000000-cce73d04b5657eb03f78
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 1.84
58.04 CH4N3+ 1 58.04 0.49
65.0386 C5H5+ 1 65.0386 0.02
67.0542 C5H7+ 1 67.0542 -0.79
68.9794 C3HS+ 1 68.9793 0.09
69.0083 C2HN2O+ 1 69.0083 -0.46
70.995 C3H3S+ 1 70.995 0.44
78.0467 C6H6+ 1 78.0464 4.06
79.0542 C6H7+ 1 79.0542 0.21
86.0461 CH4N5+ 1 86.0461 0.24
91.0542 C7H7+ 1 91.0542 -0.79
92.0257 C6H4O+ 2 92.0257 0.24
94.0415 C6H6O+ 1 94.0413 1.98
95.0492 C6H7O+ 2 95.0491 0.14
96.0029 C5H4S+ 1 96.0028 0.39
97.0109 C5H5S+ 1 97.0106 2.15
105.0447 C6H5N2+ 2 105.0447 -0.04
107.0492 C7H7O+ 2 107.0491 0.5
108.0028 C6H4S+ 1 108.0028 0.23
109.0109 C6H5S+ 1 109.0106 2.57
109.0648 C7H9O+ 2 109.0648 0.42
111.0264 C6H7S+ 1 111.0263 0.68
111.9977 C5H4OS+ 2 111.9977 0.04
112.0254 C2H2N5O+ 2 112.0254 0.17
117.0216 C7H3NO+ 2 117.0209 5.71
119.0492 C8H7O+ 3 119.0491 0.09
121.0107 C7H5S+ 1 121.0106 0.44
123.0263 C7H7S+ 1 123.0263 -0.38
123.9978 C6H4OS+ 2 123.9977 0.34
125.0596 C7H9O2+ 2 125.0597 -0.84
135.0441 C8H7O2+ 3 135.0441 0.37
135.0554 C7H7N2O+ 3 135.0553 1.03
135.9978 C7H4OS+ 2 135.9977 0.65
137.0055 C7H5OS+ 2 137.0056 -0.11
138.0133 C7H6OS+ 2 138.0134 -0.32
139.0213 C7H7OS+ 2 139.0212 0.36
145.0649 C10H9O+ 5 145.0648 1.07
147.9983 C8H4OS+ 2 147.9977 3.66
150.0136 C8H6OS+ 2 150.0134 1.1
151.0213 C8H7OS+ 2 151.0212 0.41
153.0367 C8H9OS+ 2 153.0369 -0.76
159.0806 C11H11O+ 5 159.0804 0.98
160.0883 C11H12O+ 5 160.0883 0.32
163.0211 C9H7OS+ 2 163.0212 -0.58
163.9928 C8H4O2S+ 2 163.9927 0.79
166.0086 C8H6O2S+ 2 166.0083 2.01
177.0368 C10H9OS+ 2 177.0369 -0.42
178.0447 C10H10OS+ 2 178.0447 -0.14
179.0162 C9H7O2S+ 2 179.0161 0.35
181.0318 C9H9O2S+ 2 181.0318 0.38
191.9875 C9H4O3S+ 3 191.9876 -0.43
207.0111 C10H7O3S+ 3 207.011 0.42
209.9983 C10H2N4S+ 3 209.9995 -5.76
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
53.0387 6855.2 10
58.04 24811.6 38
65.0386 2645.2 4
67.0542 6627.9 10
68.9794 2974.5 4
69.0083 24148 37
70.995 2242.1 3
78.0467 1844.6 2
79.0542 15070.7 23
86.0461 289082.1 446
91.0542 5809.5 8
92.0257 2869 4
94.0415 1918.1 2
95.0492 54640.2 84
96.0029 4806.9 7
97.0109 2520.8 3
105.0447 5243.3 8
107.0492 11935.5 18
108.0028 22936.2 35
109.0109 3927.6 6
109.0648 7346.3 11
111.0264 6949.8 10
111.9977 5722.4 8
112.0254 54682 84
117.0216 3033.5 4
119.0492 13120.4 20
121.0107 4858.3 7
123.0263 3441.6 5
123.9978 24416 37
125.0596 20595.5 31
135.0441 127396.7 196
135.0554 6836.4 10
135.9978 114076.7 176
137.0055 2100.8 3
138.0133 5866 9
139.0213 646726.6 999
145.0649 4604.4 7
147.9983 2775.1 4
150.0136 2798.6 4
151.0213 415461.5 641
153.0367 5999.5 9
159.0806 4599.4 7
160.0883 2831.6 4
163.0211 13233.9 20
163.9928 25889.6 39
166.0086 12623.1 19
177.0368 3034.5 4
178.0447 16819.9 25
179.0162 127097.9 196
181.0318 3575.4 5
191.9875 7975.8 12
207.0111 71603.5 110
209.9983 16090.4 24
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