ACCESSION: MSBNK-LCSB-LU039102
RECORD_TITLE: Nelivaptan; 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 391
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 9520
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9516
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Nelivaptan
CH$NAME: (2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₀H₃₂ClN₃O₈S
CH$EXACT_MASS: 629.1599
CH$SMILES: COC1=CC(OC)=C(C=C1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(C2=CC(Cl)=CC=C12)C1=CC=CC=C1OC
CH$IUPAC: InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1
CH$LINK: CAS 439687-69-1
CH$LINK: PUBCHEM CID:9895468
CH$LINK: INCHIKEY NJXZWIIMWNEOGJ-WEWKHQNJSA-N
CH$LINK: CHEMSPIDER 8071134

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 18.171 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 630.1671
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7830694
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$SPLASH: splash10-0udi-0390000000-b8a4cae6602d231c6370
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.018 C5H3O+ 2 79.0178 2.44
  79.0542 C6H7+ 1 79.0542 -0.47
  81.0699 C6H9+ 1 81.0699 0.41
  84.0443 C4H6NO+ 2 84.0444 -1.11
  92.0257 C6H4O+ 2 92.0257 0.69
  94.0413 C6H6O+ 3 94.0413 -0.34
  95.0492 C6H7O+ 3 95.0491 0.34
  105.0335 C7H5O+ 3 105.0335 0.19
  105.0447 C6H5N2+ 2 105.0447 -0.71
  107.049 C7H7O+ 3 107.0491 -1.23
  109.0648 C7H9O+ 3 109.0648 0.2
  110.0362 C6H6O2+ 3 110.0362 0.17
  121.0648 C8H9O+ 4 121.0648 -0.07
  122.036 C7H6O2+ 3 122.0362 -1.59
  125.0597 C7H9O2+ 3 125.0597 0.07
  135.0553 C7H7N2O+ 4 135.0553 -0.14
  137.0598 C8H9O2+ 5 137.0597 0.37
  151.0754 C9H11O2+ 7 151.0754 0.37
  153.0546 C8H9O3+ 6 153.0546 -0.14
  157.0971 C7H13N2O2+ 5 157.0972 -0.56
  185.0265 C8H9O3S+ 8 185.0267 -0.93
  201.0216 C8H9O4S+ 10 201.0216 0
  203.0259 C12H8ClO+ 8 203.0258 0.4
  219.0322 C8H11O5S+ 9 219.0322 -0.02
  233.0478 C9H13O5S+ 10 233.0478 0.04
  254.0366 C15H9ClNO+ 13 254.0367 -0.49
  270.0317 C15H9ClNO2+ 14 270.0316 0.27
  472.0622 C23H19ClNO6S+ 14 472.0616 1.28
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  79.018 9928.7 1
  79.0542 24041.5 2
  81.0699 12997.9 1
  84.0443 24874.6 2
  92.0257 8646.8 1
  94.0413 39550.5 4
  95.0492 19863 2
  105.0335 103508 12
  105.0447 9250.3 1
  107.049 42482.9 5
  109.0648 497266.7 59
  110.0362 11483.9 1
  121.0648 32391.3 3
  122.036 112153 13
  125.0597 209645.3 24
  135.0553 46845.2 5
  137.0598 219944 26
  151.0754 320743.7 38
  153.0546 2195684.2 260
  157.0971 27283.7 3
  185.0265 19843.6 2
  201.0216 8412289 999
  203.0259 14924 1
  219.0322 1507492.4 179
  233.0478 953604.6 113
  254.0366 81799 9
  270.0317 101971.2 12
  472.0622 70980.8 8
//