ACCESSION: MSBNK-LCSB-LU026701
RECORD_TITLE: SSR 240612; LC-ESI-QFT; MS2; CE: 15; 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 267
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8264
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8259
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: SSR 240612
CH$NAME: Ssr-240612 free base
CH$NAME: (2R)-2-[[(3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-3-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-N-methyl-N-propan-2-ylpropanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C42H52N4O7S
CH$EXACT_MASS: 756.3557
CH$SMILES: COc1ccc2cc(S(=O)(=O)N[C@H](CC(=O)N[C@H](Cc3ccc(CN4[C@@H](C)CCC[C@H]4C)cc3)C(=O)N(C)C(C)C)c3ccc4c(c3)OCO4)ccc2c1
CH$IUPAC: InChI=1S/C42H52N4O7S/c1-27(2)45(5)42(48)38(20-30-10-12-31(13-11-30)25-46-28(3)8-7-9-29(46)4)43-41(47)24-37(34-16-19-39-40(23-34)53-26-52-39)44-54(49,50)36-18-15-32-21-35(51-6)17-14-33(32)22-36/h10-19,21-23,27-29,37-38,44H,7-9,20,24-26H2,1-6H3,(H,43,47)/t28-,29+,37-,38-/m1/s1
CH$LINK: CAS
465539-70-2
CH$LINK: PUBCHEM
CID:9853583
CH$LINK: INCHIKEY
QGWIQIAWOCJRPI-WSCVWKGISA-N
CH$LINK: CHEMSPIDER
8029293
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 15.712 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 757.3629
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7371040
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-0000000900-3c22d780490ab2693b5c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
74.0964 C4H12N+ 1 74.0964 -0.59
112.112 C7H14N+ 2 112.1121 -1.11
149.0598 C9H9O2+ 4 149.0597 0.65
175.0393 C10H7O3+ 5 175.039 1.63
216.1383 C14H18NO+ 6 216.1383 0.18
259.1441 C15H19N2O2+ 6 259.1441 -0.11
334.1081 C14H22O7S+ 9 334.1081 -0.06
370.0746 C19H16NO5S+ 9 370.0744 0.51
372.2644 C22H34N3O2+ 9 372.2646 -0.3
407.1967 C24H27N2O4+ 10 407.1965 0.42
447.2277 C27H31N2O4+ 11 447.2278 -0.27
520.3176 C25H48N2O7S+ 13 520.3177 -0.08
684.2739 C38H42N3O7S+ 5 684.2738 0.13
757.3634 C42H53N4O7S+ 1 757.3629 0.56
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
74.0964 28289.7 4
112.112 8001.3 1
149.0598 6548.5 1
175.0393 8273.8 1
216.1383 99011.9 15
259.1441 16409.5 2
334.1081 15923.7 2
370.0746 11374.2 1
372.2644 32613.4 4
407.1967 98952.9 15
447.2277 7626.8 1
520.3176 98191.1 15
684.2739 21856.1 3
757.3634 6536363.5 999
//
