ACCESSION: MSBNK-LCSB-LU026753
RECORD_TITLE: SSR 240612; 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 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 4076
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4074
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 2389366.3125
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$SPLASH: splash10-03di-5559000000-6a489ea6c5211cde0954
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0298 C2H4NO- 1 58.0298 -0.93
  63.9624 O2S- 1 63.9624 -0.7
  96.0091 C4H2NO2- 2 96.0091 0.13
  97.0169 C4H3NO2- 2 97.0169 0.13
  108.0818 C7H10N- 2 108.0819 -0.63
  110.0246 C5H4NO2- 2 110.0248 -1.44
  110.0974 C7H12N- 2 110.0975 -1.25
  121.0657 C8H9O- 3 121.0659 -1.43
  127.0551 C10H7- 2 127.0553 -1.46
  129.0063 C4H3NO4- 2 129.0068 -3.21
  133.0532 C8H7NO- 4 133.0533 -1.15
  143.0502 C10H7O- 4 143.0502 -0.36
  145.0294 C9H5O2- 4 145.0295 -0.99
  157.0658 C11H9O- 4 157.0659 -0.68
  158.0373 C10H6O2- 4 158.0373 -0.22
  173.0606 C11H9O2- 4 173.0608 -1.02
  201.0563 C12H9O3- 6 201.0557 3.14
  201.0794 C12H11NO2- 6 201.0795 -0.46
  221.0155 C10H7NO3S- 6 221.0152 1.42
  221.0276 C11H9O3S- 6 221.0278 -0.8
  233.0692 C12H11NO4- 7 233.0694 -0.74
  236.0387 C11H10NO3S- 7 236.0387 0.16
  243.1865 C16H23N2- 8 243.1867 -0.58
  270.1866 C18H24NO- 8 270.1863 1.08
  283.1816 C18H23N2O- 8 283.1816 0.12
  285.1974 C18H25N2O- 8 285.1972 0.46
  313.1922 C19H25N2O2- 8 313.1922 0.06
  327.1714 C19H23N2O3- 8 327.1714 -0.18
  354.0818 C19H16NO4S- 8 354.0806 3.42
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  58.0298 188138 227
  63.9624 24134.1 29
  96.0091 197391.1 238
  97.0169 113458.4 137
  108.0818 43993.1 53
  110.0246 8398.6 10
  110.0974 6397.5 7
  121.0657 12789.9 15
  127.0551 13757.4 16
  129.0063 4606.2 5
  133.0532 5474.8 6
  143.0502 118616.3 143
  145.0294 5900.6 7
  157.0658 192237.2 232
  158.0373 37373.8 45
  173.0606 31635.8 38
  201.0563 18659.2 22
  201.0794 106842.5 129
  221.0155 19220 23
  221.0276 237904.6 287
  233.0692 44892.3 54
  236.0387 61192.1 73
  243.1865 7355.3 8
  270.1866 44891.8 54
  283.1816 3387.1 4
  285.1974 11796.9 14
  313.1922 826904.6 999
  327.1714 7521.3 9
  354.0818 4889.5 5
//