ACCESSION: MSBNK-LCSB-LU026756
RECORD_TITLE: SSR 240612; LC-ESI-QFT; MS2; CE: 90; 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 4071
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4066
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 2537198.5
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$SPLASH: splash10-052b-9300000000-8a871732016f2e189f10
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0298 C2H4NO- 1 58.0298 -0.07
  63.9624 O2S- 1 63.9624 -0.28
  68.9983 C3HO2- 1 68.9982 0.99
  96.0091 C4H2NO2- 2 96.0091 0.45
  97.017 C4H3NO2- 2 97.0169 0.6
  108.0819 C7H10N- 2 108.0819 0.21
  110.0249 C5H4NO2- 2 110.0248 0.99
  143.0506 C10H7O- 4 143.0502 2.52
  145.0295 C9H5O2- 4 145.0295 -0.05
  157.0532 C10H7NO- 5 157.0533 -0.57
  157.0659 C11H9O- 4 157.0659 -0.1
  158.0374 C10H6O2- 4 158.0373 0.55
  173.0247 C10H5O3- 5 173.0244 1.58
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  58.0298 79070.4 657
  63.9624 31975.4 265
  68.9983 9109.8 75
  96.0091 120113.6 999
  97.017 39248.3 326
  108.0819 16751 139
  110.0249 8570 71
  143.0506 3906.2 32
  145.0295 25389.1 211
  157.0532 23990.3 199
  157.0659 7533.4 62
  158.0374 15919.2 132
  173.0247 3525.3 29
//