ACCESSION: MSBNK-LCSB-LU121954
RECORD_TITLE: AVE6324; 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 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 4382
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4380
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 17.265 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 737680.203125
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: splash10-02t9-0900000000-ac77af6f7f41c72df348
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -1.26
56.9805 C2HS- 1 56.9804 0.34
65.9985 C3NO- 2 65.9985 -0.23
66.0349 C4H4N- 1 66.0349 0.33
80.9805 C4HS- 1 80.9804 0.3
89.0244 C3H5O3- 3 89.0244 -0.14
90.035 C6H4N- 2 90.0349 0.34
94.0298 C5H4NO- 3 94.0298 -0.51
96.0454 C5H6NO- 3 96.0455 -0.81
104.9804 C6HS- 1 104.9804 -0.36
105.9758 C5NS- 1 105.9757 0.75
107.0374 C6H5NO- 4 107.0377 -2.35
108.9714 HN2O3S- 3 108.9713 0.38
108.9753 C5HOS- 2 108.9754 -0.2
114.0348 C8H4N- 3 114.0349 -1.43
115.0427 C8H5N- 3 115.0427 -0.59
116.0506 C8H6N- 3 116.0506 -0.03
116.957 C4H2ClS- 1 116.9571 -0.95
118.0298 C7H4NO- 4 118.0298 -0.03
131.0376 C8H5NO- 5 131.0377 -0.13
131.9914 C7H2NS- 2 131.9913 0.05
132.9754 C7HOS- 2 132.9754 0.35
140.0507 C10H6N- 4 140.0506 0.99
141.0457 C9H5N2- 7 141.0458 -1.14
144.0453 C9H6NO- 7 144.0455 -1.23
146.0247 C8H4NO2- 7 146.0248 -0.28
158.0612 C10H8NO- 8 158.0611 0.57
159.0324 C9H5NO2- 8 159.0326 -1.08
160.0404 C9H6NO2- 8 160.0404 0.09
186.056 C11H8NO2- 10 186.0561 -0.09
188.0717 C11H10NO2- 10 188.0717 0.19
257.0932 C14H13N2O3- 12 257.0932 0.17
284.1767 C17H22N3O- 15 284.1768 -0.61
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
50.0036 10782.4 9
56.9805 4770.2 4
65.9985 9641.8 8
66.0349 4511.4 4
80.9805 52111.5 48
89.0244 59456 55
90.035 44441.3 41
94.0298 5840.3 5
96.0454 6018 5
104.9804 42908.1 39
105.9758 3200 2
107.0374 5784.4 5
108.9714 3846.5 3
108.9753 53329.5 49
114.0348 10073.1 9
115.0427 8132.5 7
116.0506 1079836.4 999
116.957 9462.7 8
118.0298 45462.8 42
131.0376 29838.5 27
131.9914 11092.5 10
132.9754 72451.5 67
140.0507 12168.6 11
141.0457 2873.3 2
144.0453 13586.9 12
146.0247 10445.4 9
158.0612 36459.9 33
159.0324 8743.2 8
160.0404 615352.4 569
186.056 7018.6 6
188.0717 319691.9 295
257.0932 13745.2 12
284.1767 7776.2 7
//
