ACCESSION: MSBNK-LCSB-LU118754
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 4623
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4622
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 17.310 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 35897307.76758
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: splash10-03k9-0910000000-e9dad492aa9773bfa1d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.9985 C2NO- 1 53.9985 -0.65
56.9805 C2HS- 1 56.9804 0.58
82.0047 C2N3O- 1 82.0047 -0.18
82.9961 C4H3S- 1 82.9961 0.5
93.0345 C6H5O- 2 93.0346 -0.78
95.0139 C5H3O2- 2 95.0139 0.81
110.0108 C2N5O- 2 110.0108 0.07
110.991 C5H3OS- 2 110.991 0.16
112.9979 C3HN2O3- 1 112.9993 -12.47
114.0012 C2H2N4S- 2 114.0006 5.15
121.0295 C7H5O2- 2 121.0295 0.24
122.0329 H4N5O3- 1 122.032 7.59
122.991 C6H3OS- 2 122.991 0.33
123.0334 C6H5NO2- 2 123.0326 6.7
124.037 C7H8S- 1 124.0352 14.56
134.9911 C7H3OS- 2 134.991 0.69
138.0145 C7H6OS- 2 138.0145 0.09
138.9859 C6H3O2S- 2 138.9859 0.06
147.999 C8H4OS- 2 147.9988 0.88
148.9941 C7H3NOS- 2 148.9941 -0.11
150.986 C7H3O2S- 2 150.9859 0.47
154.0093 C7H6O2S- 2 154.0094 -0.57
154.9809 C6H3O3S- 2 154.9808 0.39
156.988 C8HN2S- 1 156.9866 8.84
157.991 C3H2N4O2S- 2 157.9904 3.55
160.9943 C8H3NOS- 2 160.9941 1.32
161.0359 C8H5N2O2- 3 161.0357 1.31
162.0384 C9H8NS- 1 162.0383 0.71
162.986 C8H3O2S- 2 162.9859 0.62
163.9938 C8H4O2S- 2 163.9937 0.35
172.9941 C9H3NOS- 2 172.9941 -0.11
178.0096 C9H6O2S- 2 178.0094 0.87
179.0173 C9H7O2S- 2 179.0172 0.29
188.005 C9H4N2OS- 2 188.005 -0.15
188.9891 C9H3NO2S- 2 188.989 0.38
190.981 C9H3O3S- 3 190.9808 0.6
191.0175 C10H7O2S- 2 191.0172 1.27
194.0044 C9H6O3S- 3 194.0043 0.39
196.9934 C9HN4S- 2 196.9927 3.29
202.992 C9H3N2O2S- 2 202.9921 -0.28
204.0125 C10H6NO2S- 2 204.0125 0.02
206.0408 C11H10O2S- 2 206.0407 0.7
221.0642 C12H13O2S- 2 221.0642 0.3
228.9954 C10H3N3O2S- 2 228.9951 1.17
230.9869 C10H3N2O3S- 3 230.987 -0.19
231.9948 C10H4N2O3S- 4 231.9948 0.14
246.0105 C11H6N2O3S- 4 246.0105 0.08
247.0184 C11H7N2O3S- 4 247.0183 0.33
274.0418 C13H10N2O3S- 2 274.0418 0.03
289.0653 C14H13N2O3S- 2 289.0652 0.38
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
53.9985 32621.3 37
56.9805 9003.8 10
82.0047 8398.3 9
82.9961 115071.7 133
93.0345 7208.2 8
95.0139 13272.1 15
110.0108 288474.8 333
110.991 86673.8 100
112.9979 18268.4 21
114.0012 9474.3 10
121.0295 651173.8 753
122.0329 357920.1 414
122.991 63469.7 73
123.0334 6243 7
124.037 5135.5 5
134.9911 16056.6 18
138.0145 48078.1 55
138.9859 32232.4 37
147.999 9955.7 11
148.9941 58170.3 67
150.986 6096.8 7
154.0093 11296 13
154.9809 129363.2 149
156.988 16262.5 18
157.991 12652.3 14
160.9943 3461.5 4
161.0359 4210.1 4
162.0384 3854.4 4
162.986 468575.6 542
163.9938 863485.6 999
172.9941 8168.1 9
178.0096 82974.6 95
179.0173 787915.4 911
188.005 15566.3 18
188.9891 224119.4 259
190.981 8102.7 9
191.0175 16832.7 19
194.0044 130534.3 151
196.9934 2874.1 3
202.992 15012.7 17
204.0125 84540.6 97
206.0408 23870.7 27
221.0642 3353.6 3
228.9954 6131.3 7
230.9869 21695.1 25
231.9948 137501 159
246.0105 236555.4 273
247.0184 96751.6 111
274.0418 5215.9 6
289.0653 4287.8 4
//
