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MassBank Record: MSBNK-LCSB-LU026703

SSR 240612; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU026703
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 8269
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8266
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 POSITIVE
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 15.712 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 757.3629
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9113245
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$SPLASH: splash10-00xr-7920000000-b882d18707f8acd27071
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.51
  57.0573 C3H7N+ 1 57.0573 -0.28
  58.0287 C2H4NO+ 1 58.0287 0.09
  58.065 C3H8N+ 1 58.0651 -1.57
  70.0651 C4H8N+ 1 70.0651 -0.06
  72.0807 C4H10N+ 1 72.0808 -0.75
  74.0964 C4H12N+ 1 74.0964 -0.48
  87.0552 C3H7N2O+ 1 87.0553 -0.87
  89.0381 C7H5+ 1 89.0386 -5.1
  91.0542 C7H7+ 1 91.0542 0.16
  100.0756 C5H10NO+ 2 100.0757 -1.01
  103.0542 C8H7+ 2 103.0542 -0.12
  105.0699 C8H9+ 2 105.0699 0.4
  110.0963 C7H12N+ 2 110.0964 -0.72
  112.1121 C7H14N+ 2 112.1121 0.05
  113.0346 C4H5N2O2+ 1 113.0346 0.05
  114.1277 C7H16N+ 2 114.1277 -0.29
  115.0542 C9H7+ 2 115.0542 -0.16
  117.0699 C9H9+ 2 117.0699 -0.22
  119.0491 C8H7O+ 3 119.0491 -0.07
  124.0758 C7H10NO+ 3 124.0757 0.48
  125.0835 C7H11NO+ 3 125.0835 0.14
  129.1022 C6H13N2O+ 2 129.1022 -0.15
  131.0493 C9H7O+ 4 131.0491 1.35
  131.0855 C10H11+ 2 131.0855 0.12
  132.0808 C9H10N+ 3 132.0808 -0.07
  133.0648 C9H9O+ 3 133.0648 -0.11
  134.0965 C9H12N+ 3 134.0964 0.32
  135.0439 C8H7O2+ 3 135.0441 -0.79
  137.0598 C8H9O2+ 4 137.0597 0.71
  143.0491 C10H7O+ 4 143.0491 -0.14
  143.0855 C11H11+ 2 143.0855 -0.41
  144.057 C10H8O+ 4 144.057 -0.01
  145.0284 C9H5O2+ 4 145.0284 0.06
  145.0648 C10H9O+ 4 145.0648 -0.1
  146.0964 C10H12N+ 3 146.0964 -0.33
  147.044 C9H7O2+ 4 147.0441 -0.52
  149.0597 C9H9O2+ 4 149.0597 0.14
  150.055 C8H8NO2+ 5 150.055 0.27
  155.0813 C7H11N2O2+ 2 155.0815 -1.3
  157.0648 C11H9O+ 4 157.0648 0.01
  157.1011 C12H13+ 3 157.1012 -0.72
  158.0601 C10H8NO+ 5 158.06 0.15
  159.0678 C10H9NO+ 5 159.0679 -0.6
  159.1169 C12H15+ 3 159.1168 0.19
  160.0755 C10H10NO+ 5 160.0757 -1.15
  161.0597 C10H9O2+ 4 161.0597 -0.05
  163.039 C9H7O3+ 4 163.039 -0.05
  169.0646 C12H9O+ 4 169.0648 -1.23
  171.0805 C12H11O+ 4 171.0804 0.51
  173.0598 C11H9O2+ 4 173.0597 0.41
  174.0914 C11H12NO+ 5 174.0913 0.31
  175.039 C10H7O3+ 4 175.039 0.06
  177.0548 C10H9O3+ 5 177.0546 1.04
  184.0757 C12H10NO+ 6 184.0757 0.21
  185.071 C11H9N2O+ 4 185.0709 0.57
  186.055 C11H8NO2+ 6 186.055 0.38
  188.1434 C13H18N+ 5 188.1434 -0.08
  192.0657 C10H10NO3+ 6 192.0655 1.1
  216.1383 C14H18NO+ 6 216.1383 0.04
  221.0267 C11H9O3S+ 5 221.0267 0.08
  230.045 C12H8NO4+ 8 230.0448 1.06
  231.1491 C14H19N2O+ 7 231.1492 -0.2
  237.0909 C16H13O2+ 6 237.091 -0.57
  242.1541 C16H20NO+ 8 242.1539 0.6
  245.2011 C16H25N2+ 8 245.2012 -0.61
  247.0752 C17H11O2+ 6 247.0754 -0.52
  249.0908 C17H13O2+ 6 249.091 -1.03
  254.1175 C16H16NO2+ 8 254.1176 -0.41
  259.1442 C15H19N2O2+ 6 259.1441 0.48
  261.0916 C18H13O2+ 6 261.091 2.35
  263.1069 C18H15O2+ 6 263.1067 0.87
  264.1018 C17H14NO2+ 9 264.1019 -0.55
  271.1803 C17H23N2O+ 8 271.1805 -0.6
  275.0702 C18H11O3+ 7 275.0703 -0.15
  277.0862 C18H13O3+ 6 277.0859 0.98
  278.1181 C12H22O5S+ 9 278.1182 -0.47
  289.0856 C19H13O3+ 7 289.0859 -0.98
  306.1126 C19H16NO3+ 10 306.1125 0.27
  346.1803 C23H24NO2+ 10 346.1802 0.35
  348.1593 C22H22NO3+ 11 348.1594 -0.48
  370.0746 C19H16NO5S+ 9 370.0744 0.68
  407.1968 C24H27N2O4+ 10 407.1965 0.72
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  56.0494 17992.5 2
  57.0573 39885.2 5
  58.0287 90756.7 11
  58.065 10993.8 1
  70.0651 53343.7 7
  72.0807 7559580 999
  74.0964 399363.4 52
  87.0552 23431.5 3
  89.0381 18981 2
  91.0542 136668 18
  100.0756 41215.3 5
  103.0542 11305.3 1
  105.0699 70698 9
  110.0963 8943.1 1
  112.1121 310285.4 41
  113.0346 10497.9 1
  114.1277 14934.8 1
  115.0542 145081.6 19
  117.0699 2539729.8 335
  119.0491 37349.9 4
  124.0758 93686 12
  125.0835 283444.2 37
  129.1022 50361 6
  131.0493 45142.8 5
  131.0855 20581.7 2
  132.0808 254376 33
  133.0648 86759.1 11
  134.0965 10677 1
  135.0439 58767.6 7
  137.0598 8340.1 1
  143.0491 49853.3 6
  143.0855 19770.8 2
  144.057 9370.5 1
  145.0284 183223.5 24
  145.0648 199440.9 26
  146.0964 49412.4 6
  147.044 28120.3 3
  149.0597 217500.3 28
  150.055 201096.8 26
  155.0813 10434.3 1
  157.0648 55113.7 7
  157.1011 10421.9 1
  158.0601 863265.7 114
  159.0678 10298.7 1
  159.1169 73200.8 9
  160.0755 30006.6 3
  161.0597 124158.4 16
  163.039 98062.5 12
  169.0646 9338.5 1
  171.0805 27188 3
  173.0598 156520.3 20
  174.0914 341198.2 45
  175.039 1821721.9 240
  177.0548 22733.5 3
  184.0757 29305.6 3
  185.071 143760.8 18
  186.055 33268 4
  188.1434 603725.6 79
  192.0657 18237 2
  216.1383 1831726.9 242
  221.0267 291523.4 38
  230.045 33786.2 4
  231.1491 123721.8 16
  237.0909 31599.8 4
  242.1541 7854.4 1
  245.2011 15105.8 1
  247.0752 80598.6 10
  249.0908 51832.2 6
  254.1175 9768.4 1
  259.1442 55209.7 7
  261.0916 23465.2 3
  263.1069 20428.8 2
  264.1018 26092.7 3
  271.1803 15267.6 2
  275.0702 33851.8 4
  277.0862 16551.5 2
  278.1181 9627.2 1
  289.0856 71465 9
  306.1126 179384.6 23
  346.1803 38557.7 5
  348.1593 31920 4
  370.0746 30694.1 4
  407.1968 9310.2 1
//

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