ACCESSION: MSBNK-LCSB-LU121953
RECORD_TITLE: AVE6324; 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 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 4381
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4379
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 17.265 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 799756.296875
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: splash10-052r-0902000000-d180f415d8cb4fdd5ce8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9806 C2HS- 1 56.9804 2.02
65.9985 C3NO- 2 65.9985 -0.11
74.0036 C5N- 1 74.0036 0.33
80.9805 C4HS- 1 80.9804 0.58
89.0244 C3H5O3- 2 89.0244 0.03
90.035 C6H4N- 2 90.0349 0.85
104.9804 C6HS- 1 104.9804 -0.44
108.9713 HN2O3S- 3 108.9713 -0.32
108.9754 C5HOS- 2 108.9754 -0.06
114.0347 C8H4N- 3 114.0349 -2.1
115.0426 C8H5N- 3 115.0427 -0.86
116.0506 C8H6N- 3 116.0506 0.17
116.9571 C4H2ClS- 1 116.9571 -0.11
118.03 C7H4NO- 4 118.0298 1.4
131.0375 C8H5NO- 5 131.0377 -1.06
131.9914 C7H2NS- 2 131.9913 0.17
132.9754 C7HOS- 2 132.9754 0.46
140.0505 C10H6N- 4 140.0506 -0.21
146.0248 C8H4NO2- 6 146.0248 0.45
158.0613 C10H8NO- 8 158.0611 0.86
159.0327 C9H5NO2- 8 159.0326 0.64
159.9863 C8H2NOS- 5 159.9863 0.41
160.0404 C9H6NO2- 8 160.0404 0.09
186.0561 C11H8NO2- 10 186.0561 0.32
188.0717 C11H10NO2- 10 188.0717 0.19
284.1769 C17H22N3O- 15 284.1768 0.14
354.1822 C20H24N3O3- 19 354.1823 -0.29
356.1981 C20H26N3O3- 17 356.198 0.24
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
56.9806 2917.5 2
65.9985 9315.4 9
74.0036 3118.1 3
80.9805 20299.2 19
89.0244 131568.8 127
90.035 7243.1 7
104.9804 7318 7
108.9713 4377.3 4
108.9754 49135 47
114.0347 2524 2
115.0426 5719.6 5
116.0506 271328.3 263
116.9571 8016.6 7
118.03 12488.7 12
131.0375 7706.6 7
131.9914 13010 12
132.9754 70474.3 68
140.0505 4864.1 4
146.0248 4001 3
158.0613 15749.6 15
159.0327 15436.8 14
159.9863 113296.1 109
160.0404 485080.6 470
186.0561 25369.9 24
188.0717 1029288.4 999
284.1769 15985.3 15
354.1822 44010.1 42
356.1981 605400.2 587
//
