ACCESSION: MSBNK-LCSB-LU121902
RECORD_TITLE: AVE6324; LC-ESI-QFT; MS2; CE: 30; 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 9027
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9025
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 17.315 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 643.1988
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9171004.75
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: splash10-0a4i-0200090000-71f56dae58c0af07d3b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.31
56.0495 C3H6N+ 1 56.0495 -0.42
72.0808 C4H10N+ 1 72.0808 0.25
82.0652 C5H8N+ 1 82.0651 0.77
84.0808 C5H10N+ 1 84.0808 -0.01
98.0965 C6H12N+ 2 98.0964 1.08
124.1121 C8H14N+ 3 124.1121 0.31
126.1277 C8H16N+ 3 126.1277 0
127.0866 C6H11N2O+ 4 127.0866 -0.01
144.9509 C5H2ClOS+ 2 144.9509 -0.14
169.1335 C9H17N2O+ 8 169.1335 -0.06
188.0344 C10H6NO3+ 9 188.0342 0.86
197.9774 C8H5ClNOS+ 9 197.9775 -0.34
223.0502 C7H12ClN2O4+ 10 223.048 9.76
243.0399 C12H7N2O4+ 11 243.04 -0.39
312.1708 C18H22N3O2+ 17 312.1707 0.38
329.1731 C18H23N3O3+ 18 329.1734 -0.77
341.0145 C17H10ClN2O2S+ 17 341.0146 -0.15
357.0095 C17H10ClN2O3S+ 18 357.0095 0.02
366.0094 C21H6N2O3S+ 17 366.0094 0.12
366.9944 C26H4ClO+ 16 366.9945 -0.26
385.0044 C18H10ClN2O4S+ 17 385.0044 -0.06
413.036 C20H14ClN2O4S+ 18 413.0357 0.75
466.1223 C24H23ClN4O2S+ 20 466.1225 -0.44
467.0937 C23H20ClN4O3S+ 22 467.0939 -0.51
509.1411 C26H26ClN4O3S+ 16 509.1409 0.38
553.1681 C30H32ClNO5S+ 9 553.1684 -0.57
599.1721 C29H32ClN4O6S+ 2 599.1726 -0.73
643.199 C31H36ClN4O7S+ 1 643.1988 0.28
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
55.0542 11699.7 1
56.0495 30970.2 3
72.0808 18717.5 2
82.0652 16458.9 1
84.0808 186311.9 21
98.0965 10562.8 1
124.1121 280673.1 31
126.1277 1512513 170
127.0866 34892.1 3
144.9509 253686.6 28
169.1335 149162.8 16
188.0344 13296.2 1
197.9774 40144.9 4
223.0502 106592.2 12
243.0399 22293.7 2
312.1708 29759 3
329.1731 16486.2 1
341.0145 190550.6 21
357.0095 44822.2 5
366.0094 9443.3 1
366.9944 30600.9 3
385.0044 185962 21
413.036 30058.9 3
466.1223 9368.7 1
467.0937 25946 2
509.1411 8843037 999
553.1681 90022.9 10
599.1721 37113.5 4
643.199 90360.2 10
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