ACCESSION: MSBNK-LCSB-LU026754
RECORD_TITLE: SSR 240612; LC-ESI-QFT; MS2; CE: 60; 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 4082
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4078
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 1973817.15332
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$SPLASH: splash10-052b-9311000000-016a3f8e8a31454dc2af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0298 C2H4NO- 1 58.0298 -0.53
  63.9625 O2S- 1 63.9624 0.08
  68.9982 C3HO2- 1 68.9982 0.66
  83.0502 C5H7O- 1 83.0502 -0.8
  96.0091 C4H2NO2- 2 96.0091 0.21
  97.0169 C4H3NO2- 2 97.0169 0.13
  100.077 C5H10NO- 1 100.0768 1.86
  108.0819 C7H10N- 2 108.0819 0.28
  110.0248 C5H4NO2- 2 110.0248 0.01
  110.0975 C7H12N- 2 110.0975 0
  121.066 C8H9O- 3 121.0659 0.58
  127.055 C10H7- 2 127.0553 -2.36
  129.0068 C4H3NO4- 2 129.0068 0.22
  132.0457 C8H6NO- 5 132.0455 1.93
  133.0536 C8H7NO- 5 133.0533 2.29
  143.0502 C10H7O- 4 143.0502 -0.57
  145.0297 C9H5O2- 4 145.0295 1.32
  157.0534 C10H7NO- 5 157.0533 0.7
  157.0656 C11H9O- 4 157.0659 -1.56
  158.0374 C10H6O2- 4 158.0373 0.55
  173.0607 C11H9O2- 4 173.0608 -0.58
  173.0845 C11H11NO- 6 173.0846 -0.53
  201.0556 C12H9O3- 5 201.0557 -0.51
  201.0796 C12H11NO2- 6 201.0795 0.15
  221.0151 C10H7NO3S- 7 221.0152 -0.65
  221.0278 C11H9O3S- 5 221.0278 0.17
  233.0696 C12H11NO4- 8 233.0694 1.03
  236.0391 C11H10NO3S- 6 236.0387 1.65
  270.1863 C18H24NO- 9 270.1863 -0.28
  313.1923 C19H25N2O2- 8 313.1922 0.36
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  58.0298 172649.8 354
  63.9625 31475.2 64
  68.9982 3380.4 6
  83.0502 4282.8 8
  96.0091 486191.5 999
  97.0169 171353.3 352
  100.077 7355.5 15
  108.0819 45983 94
  110.0248 12204.7 25
  110.0975 5270.2 10
  121.066 11187.5 22
  127.055 3186.9 6
  129.0068 7580.2 15
  132.0457 3984.1 8
  133.0536 3456.6 7
  143.0502 42472.1 87
  145.0297 10515.4 21
  157.0534 97404.5 200
  157.0656 80490.8 165
  158.0374 34613.8 71
  173.0607 8392.4 17
  173.0845 9220 18
  201.0556 8415.5 17
  201.0796 66273.4 136
  221.0151 9939.1 20
  221.0278 12759.2 26
  233.0696 16679.5 34
  236.0391 8728.1 17
  270.1863 18289.6 37
  313.1923 111144 228
//