ACCESSION: MSBNK-LCSB-LU118753
RECORD_TITLE: CI-959; LC-ESI-QFT; MS2; CE: 45; 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 4643
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4641
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 36013426.33594
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: splash10-00dj-0940000000-01c41e4f0f72de4ef4d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.9985 C2NO- 1 53.9985 -1.57
56.9804 C2HS- 1 56.9804 -1.16
77.0394 C6H5- 1 77.0397 -3.21
82.0047 C2N3O- 1 82.0047 0.28
82.9961 C4H3S- 1 82.9961 0.5
84.0316 CH2N5- 1 84.0316 0.76
95.014 C5H3O2- 1 95.0139 1.29
110.0108 C2N5O- 2 110.0108 -0.21
110.9911 C5H3OS- 2 110.991 1.06
112.9976 C3HN2O3- 1 112.9993 -14.56
114.0011 C2H2N4S- 2 114.0006 4.28
121.0295 C7H5O2- 2 121.0295 0.05
122.0328 H4N5O3- 1 122.032 7.16
122.9909 C6H3OS- 2 122.991 -0.66
124.0371 C7H8S- 1 124.0352 14.93
134.9911 C7H3OS- 2 134.991 0.69
138.0145 C7H6OS- 2 138.0145 -0.03
138.9858 C6H3O2S- 2 138.9859 -1.15
147.9989 C8H4OS- 2 147.9988 0.47
148.9939 C7H3NOS- 2 148.9941 -1.44
150.9863 C7H3O2S- 2 150.9859 2.6
154.9808 C6H3O3S- 2 154.9808 0
156.9876 C8HN2S- 1 156.9866 6.31
157.9909 C3H2N4O2S- 2 157.9904 2.97
161.0357 C8H5N2O2- 3 161.0357 0.07
162.0389 C9H8NS- 1 162.0383 3.82
162.9857 C8H3O2S- 2 162.9859 -1.53
163.9938 C8H4O2S- 2 163.9937 0.07
164.0174 C8H6NOS- 2 164.0176 -1.17
172.9944 C9H3NOS- 2 172.9941 2.01
178.0095 C9H6O2S- 2 178.0094 0.44
179.0172 C9H7O2S- 2 179.0172 0.12
188.0052 C9H4N2OS- 2 188.005 1.06
188.989 C9H3NO2S- 2 188.989 0.22
194.0042 C9H6O3S- 3 194.0043 -0.39
196.9933 C9HN4S- 2 196.9927 2.98
202.9923 C9H3N2O2S- 2 202.9921 0.92
203.0281 C10H7N2OS- 3 203.0285 -1.75
204.0124 C10H6NO2S- 2 204.0125 -0.28
206.0407 C11H10O2S- 2 206.0407 0.03
221.0643 C12H13O2S- 2 221.0642 0.51
228.9948 C10H3N3O2S- 2 228.9951 -1.3
230.9871 C10H3N2O3S- 3 230.987 0.34
231.9947 C10H4N2O3S- 4 231.9948 -0.32
244.0177 C11H6N3O2S- 3 244.0186 -3.77
246.0105 C11H6N2O3S- 4 246.0105 -0.04
247.0182 C11H7N2O3S- 4 247.0183 -0.16
274.0424 C13H10N2O3S- 2 274.0418 2.48
275.0373 C12H9N3O3S- 1 275.037 0.99
276.0438 C12H10N3O3S- 1 276.0448 -3.7
289.0653 C14H13N2O3S- 2 289.0652 0.27
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
53.9985 13410.1 8
56.9804 3016.4 1
77.0394 3564.8 2
82.0047 19705.6 12
82.9961 35019.7 21
84.0316 3785.7 2
95.014 3427.5 2
110.0108 409130.7 256
110.9911 20374.3 12
112.9976 9224 5
114.0011 7512.5 4
121.0295 1596427.2 999
122.0328 973082 608
122.9909 20758.6 12
124.0371 8402.1 5
134.9911 2820.2 1
138.0145 12901.1 8
138.9858 9840.4 6
147.9989 3681 2
148.9939 21219.8 13
150.9863 2318.9 1
154.9808 35437.2 22
156.9876 46657.2 29
157.9909 26156.8 16
161.0357 9299.6 5
162.0389 8777.1 5
162.9857 25616.1 16
163.9938 139244.5 87
164.0174 31811.1 19
172.9944 3124.1 1
178.0095 25099.6 15
179.0172 967566 605
188.0052 10826 6
188.989 81334.8 50
194.0042 30701.3 19
196.9933 7576.4 4
202.9923 3021.2 1
203.0281 6727.7 4
204.0124 218816.7 136
206.0407 27349.6 17
221.0643 29011.8 18
228.9948 18447.7 11
230.9871 12825.8 8
231.9947 172462 107
244.0177 5274.3 3
246.0105 960625.8 601
247.0182 762512.8 477
274.0424 35164.4 22
275.0373 10158.8 6
276.0438 4988.3 3
289.0653 217476.2 136
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