ACCESSION: MSBNK-LCSB-LU121955
RECORD_TITLE: AVE6324; 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 1219
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4389
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4386
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: AVE6324
CH$NAME: [(1R)-1-ethoxycarbonyloxyethyl] 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C31H35ClN4O7S
CH$EXACT_MASS: 642.1915
CH$SMILES: CCOC(=O)O[C@H](C)OC(=O)c1ccc2c(c1)cc(C(=O)NC1CCN(C(C)C)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1
CH$IUPAC: InChI=1S/C31H35ClN4O7S/c1-5-40-31(39)42-19(4)41-30(38)20-6-7-24-21(14-20)15-25(29(37)33-22-10-12-35(13-11-22)18(2)3)36(24)17-23-16-26(43-34-23)27-8-9-28(32)44-27/h6-9,14-16,18-19,22H,5,10-13,17H2,1-4H3,(H,33,37)/t19-/m1/s1
CH$LINK: PUBCHEM
CID:53316384
CH$LINK: INCHIKEY
GJTKAAFWJZWEPS-LJQANCHMSA-N
CH$LINK: CHEMSPIDER
34246072
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 17.265 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 112.9857
MS$FOCUSED_ION: PRECURSOR_M/Z 641.1842
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 771853.03125
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: splash10-014i-1900000000-f326da8d680cc06b4d59
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -2.4
56.9805 C2HS- 1 56.9804 0.28
65.9985 C3NO- 2 65.9985 -0.46
66.035 C4H4N- 1 66.0349 1.26
74.0037 C5N- 1 74.0036 1.46
79.9726 C4S- 1 79.9726 0.04
80.9804 C4HS- 1 80.9804 0.01
89.0245 C3H5O3- 2 89.0244 0.97
90.035 C6H4N- 2 90.0349 0.34
94.0299 C5H4NO- 3 94.0298 0.46
96.0455 C5H6NO- 3 96.0455 0.54
104.9804 C6HS- 1 104.9804 -0.44
105.9755 C5NS- 1 105.9757 -2.27
107.0376 C6H5NO- 4 107.0377 -0.14
108.9753 C5HOS- 2 108.9754 -0.13
114.0348 C8H4N- 3 114.0349 -0.7
115.0429 C8H5N- 3 115.0427 1.33
116.0505 C8H6N- 3 116.0506 -0.23
118.0298 C7H4NO- 4 118.0298 -0.03
131.0376 C8H5NO- 5 131.0377 -0.25
131.9912 C7H2NS- 2 131.9913 -0.87
132.9753 C7HOS- 2 132.9754 -0.11
140.0506 C10H6N- 4 140.0506 0.01
141.0457 C9H5N2- 7 141.0458 -0.81
144.0455 C9H6NO- 7 144.0455 0.15
146.0249 C8H4NO2- 6 146.0248 1.08
158.0613 C10H8NO- 8 158.0611 0.77
159.0327 C9H5NO2- 8 159.0326 0.64
160.0404 C9H6NO2- 8 160.0404 -0.2
188.0717 C11H10NO2- 10 188.0717 -0.14
257.0934 C14H13N2O3- 13 257.0932 0.88
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
50.0035 12105.3 9
56.9805 2745.8 2
65.9985 15950.9 12
66.035 6655 5
74.0037 3982 3
79.9726 6773.5 5
80.9804 79633.1 63
89.0245 17541.8 13
90.035 77440.8 61
94.0299 11154.4 8
96.0455 7004.2 5
104.9804 50759.9 40
105.9755 3744.9 2
107.0376 5259.6 4
108.9753 34038.1 27
114.0348 28622.2 22
115.0429 5319.7 4
116.0505 1253684.4 999
118.0298 79982.5 63
131.0376 48849.4 38
131.9912 4848.9 3
132.9753 33294 26
140.0506 9624.2 7
141.0457 5675.2 4
144.0455 12601.9 10
146.0249 14016.6 11
158.0613 17479.9 13
159.0327 2692.3 2
160.0404 169649.2 135
188.0717 35249.7 28
257.0934 4546.3 3
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