ACCESSION: MSBNK-LCSB-LU026752
RECORD_TITLE: SSR 240612; 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 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 4152
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4150
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 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 2288540.675781
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$SPLASH: splash10-03k9-1079000000-6c7c17a4cf3bb9f0c3bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0298 C2H4NO- 1 58.0298 -0.34
  63.9624 O2S- 1 63.9624 -0.28
  96.0092 C4H2NO2- 2 96.0091 0.68
  97.017 C4H3NO2- 2 97.0169 0.44
  108.0819 C7H10N- 2 108.0819 0.35
  110.0978 C7H12N- 2 110.0975 2.56
  121.066 C8H9O- 3 121.0659 0.71
  127.0555 C10H7- 2 127.0553 1.24
  143.0503 C10H7O- 4 143.0502 0.17
  157.0658 C11H9O- 4 157.0659 -0.39
  158.0372 C10H6O2- 4 158.0373 -0.8
  173.0607 C11H9O2- 4 173.0608 -0.41
  201.0555 C12H9O3- 5 201.0557 -1.19
  221.0278 C11H9O3S- 5 221.0278 0.17
  236.0388 C11H10NO3S- 7 236.0387 0.68
  243.1866 C16H23N2- 8 243.1867 -0.33
  283.1817 C18H23N2O- 8 283.1816 0.44
  285.1975 C18H25N2O- 8 285.1972 0.88
  313.1923 C19H25N2O2- 8 313.1922 0.55
  327.1715 C19H23N2O3- 8 327.1714 0.19
  354.0805 C19H16NO4S- 9 354.0806 -0.12
  483.2402 C29H31N4O3- 12 483.2402 0
  755.3497 C42H51N4O7S- 1 755.3484 1.72
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  58.0298 199206.2 118
  63.9624 6696.8 3
  96.0092 5760.5 3
  97.017 35315.4 21
  108.0819 11273.3 6
  110.0978 2819.2 1
  121.066 5122.2 3
  127.0555 4866.7 2
  143.0503 38683.8 23
  157.0658 70833 42
  158.0372 7122.6 4
  173.0607 29030.3 17
  201.0555 6851.7 4
  221.0278 1215540.5 725
  236.0388 108517.6 64
  243.1866 6141.6 3
  283.1817 43401.3 25
  285.1975 20345.9 12
  313.1923 1674136.8 999
  327.1715 85865.2 51
  354.0805 22573.4 13
  483.2402 3571.9 2
  755.3497 15313.2 9
//