ACCESSION: MSBNK-LCSB-LU026755
RECORD_TITLE: SSR 240612; 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 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 4069
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4068
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 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 15.691 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 356.1304
MS$FOCUSED_ION: PRECURSOR_M/Z 755.3484
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2217378.4375
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: splash10-052b-9300000000-4c4058ba1ed9b657642b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0298 C2H4NO- 1 58.0298 -0.27
63.9625 O2S- 1 63.9624 0.67
68.9982 C3HO2- 1 68.9982 0.44
83.0502 C5H7O- 1 83.0502 -0.25
96.0092 C4H2NO2- 2 96.0091 0.53
97.017 C4H3NO2- 2 97.0169 0.44
100.0768 C5H10NO- 2 100.0768 0.11
108.0819 C7H10N- 2 108.0819 0.07
110.0248 C5H4NO2- 2 110.0248 0.22
110.0978 C7H12N- 2 110.0975 2.56
121.0659 C8H9O- 3 121.0659 0.46
129.0066 C4H3NO4- 2 129.0068 -1.31
132.0454 C8H6NO- 4 132.0455 -0.49
143.05 C10H7O- 3 143.0502 -1.43
145.0295 C9H5O2- 4 145.0295 -0.15
157.0534 C10H7NO- 5 157.0533 0.4
158.0372 C10H6O2- 4 158.0373 -0.51
173.0243 C10H5O3- 4 173.0244 -0.71
173.0845 C11H11NO- 6 173.0846 -0.79
201.0796 C12H11NO2- 6 201.0795 0.45
233.0697 C12H11NO4- 8 233.0694 1.43
313.1919 C19H25N2O2- 8 313.1922 -0.72
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
58.0298 112083.4 364
63.9625 25964.4 84
68.9982 6600.1 21
83.0502 2279.1 7
96.0092 307512 999
97.017 105312.4 342
100.0768 3864 12
108.0819 30583.8 99
110.0248 12371.7 40
110.0978 4579.9 14
121.0659 5200.2 16
129.0066 5707.6 18
132.0454 4358.4 14
143.05 12394.1 40
145.0295 23349.2 75
157.0534 68470.2 222
158.0372 34869.2 113
173.0243 2977.9 9
173.0845 2509.7 8
201.0796 5373.6 17
233.0697 2937.6 9
313.1919 4730.4 15
//
