ACCESSION: MSBNK-LCSB-LU118706
RECORD_TITLE: CI-959; LC-ESI-QFT; MS2; CE: 90; 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 9102
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9101
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 6620565
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$SPLASH: splash10-000i-3900000000-0d83aaa3ad300a9bceb0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.76
  58.04 CH4N3+ 1 58.04 0.29
  65.0386 C5H5+ 1 65.0386 0.25
  67.0542 C5H7+ 1 67.0542 0.34
  68.9793 C3HS+ 1 68.9793 -0.24
  69.0083 C2HN2O+ 1 69.0083 -0.57
  70.9949 C3H3S+ 1 70.995 -0.74
  78.0463 C6H6+ 1 78.0464 -0.83
  79.0542 C6H7+ 1 79.0542 0.21
  86.0461 CH4N5+ 1 86.0461 -0.03
  91.0542 C7H7+ 1 91.0542 0.22
  92.0257 C6H4O+ 1 92.0257 0.49
  94.0414 C6H6O+ 2 94.0413 0.61
  95.0492 C6H7O+ 2 95.0491 0.14
  96.0029 C5H4S+ 1 96.0028 0.87
  97.0107 C5H5S+ 1 97.0106 0.18
  105.0448 C6H5N2+ 2 105.0447 0.32
  107.0493 C7H7O+ 2 107.0491 1.85
  108.0028 C6H4S+ 1 108.0028 -0.05
  109.0106 C6H5S+ 1 109.0106 -0.16
  109.0648 C7H9O+ 2 109.0648 -0.21
  111.0265 C6H7S+ 1 111.0263 1.64
  111.9977 C5H4OS+ 2 111.9977 -0.17
  112.0255 C2H2N5O+ 2 112.0254 0.72
  119.0491 C8H7O+ 3 119.0491 -0.04
  121.0107 C7H5S+ 1 121.0106 0.7
  123.0263 C7H7S+ 1 123.0263 0.12
  123.9978 C6H4OS+ 2 123.9977 0.21
  125.0597 C7H9O2+ 2 125.0597 0.19
  135.044 C8H7O2+ 2 135.0441 -0.08
  135.0552 C7H7N2O+ 2 135.0553 -0.33
  135.9978 C7H4OS+ 2 135.9977 0.31
  137.0057 C7H5OS+ 2 137.0056 0.78
  138.0135 C7H6OS+ 2 138.0134 0.57
  139.0212 C7H7OS+ 2 139.0212 0.25
  145.0648 C10H9O+ 5 145.0648 0.22
  147.9978 C8H4OS+ 2 147.9977 0.47
  150.0133 C8H6OS+ 2 150.0134 -0.32
  151.0212 C8H7OS+ 2 151.0212 0.2
  159.0806 C11H11O+ 5 159.0804 0.79
  163.021 C9H7OS+ 2 163.0212 -1.42
  163.9926 C8H4O2S+ 2 163.9927 -0.05
  166.0081 C8H6O2S+ 2 166.0083 -1.3
  177.037 C10H9OS+ 2 177.0369 1.05
  178.0446 C10H10OS+ 2 178.0447 -0.66
  179.0162 C9H7O2S+ 2 179.0161 0.43
  191.9881 C9H4O3S+ 3 191.9876 2.59
  207.011 C10H7O3S+ 3 207.011 -0.32
  209.9983 C10H2N4S+ 3 209.9995 -5.47
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  53.0386 13895.4 34
  58.04 30927.9 76
  65.0386 10231.2 25
  67.0542 16059 39
  68.9793 5777.5 14
  69.0083 30933.4 76
  70.9949 2913.4 7
  78.0463 6501 16
  79.0542 30438.2 75
  86.0461 228772.3 564
  91.0542 8829 21
  92.0257 9878.5 24
  94.0414 5982 14
  95.0492 143298.7 353
  96.0029 25331.5 62
  97.0107 7364.4 18
  105.0448 12635.5 31
  107.0493 9953.4 24
  108.0028 131693.8 324
  109.0106 6608.6 16
  109.0648 6009.3 14
  111.0265 12421.3 30
  111.9977 14599.9 36
  112.0255 32952 81
  119.0491 13365.8 32
  121.0107 12343.6 30
  123.0263 3052.7 7
  123.9978 63893 157
  125.0597 37042.3 91
  135.044 70570.5 174
  135.0552 12408.8 30
  135.9978 316933.5 781
  137.0057 5999.6 14
  138.0135 9281.9 22
  139.0212 404934.7 999
  145.0648 3649 9
  147.9978 3936.9 9
  150.0133 2256.7 5
  151.0212 333082.2 821
  159.0806 3637.3 8
  163.021 12084.9 29
  163.9926 41898.2 103
  166.0081 9084.9 22
  177.037 3938.6 9
  178.0446 6011.1 14
  179.0162 35925.1 88
  191.9881 2264.7 5
  207.011 11039 27
  209.9983 3060.3 7
//