ACCESSION: MSBNK-LCSB-LU039103
RECORD_TITLE: Nelivaptan; 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 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 9547
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9544
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 7991129.125
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$SPLASH: splash10-0udi-0910000000-78d624de64b5abe5ecf6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0308 C4H4+ 1 52.0308 1.42
  53.0386 C4H5+ 1 53.0386 0.25
  55.0179 C3H3O+ 2 55.0178 0.82
  55.0542 C4H7+ 1 55.0542 -1.2
  65.0385 C5H5+ 1 65.0386 -0.77
  66.0463 C5H6+ 1 66.0464 -1.52
  67.0542 C5H7+ 1 67.0542 -0.3
  68.0256 C4H4O+ 2 68.0257 -0.46
  68.9971 C3HO2+ 2 68.9971 -0.05
  77.0385 C6H5+ 1 77.0386 -1.48
  79.0177 C5H3O+ 2 79.0178 -1.81
  79.0542 C6H7+ 1 79.0542 -0.18
  81.0334 C5H5O+ 2 81.0335 -0.52
  81.0699 C6H9+ 1 81.0699 -0.06
  83.049 C5H7O+ 3 83.0491 -1.4
  84.0444 C4H6NO+ 2 84.0444 -0.11
  91.0542 C7H7+ 1 91.0542 -0.09
  92.0257 C6H4O+ 3 92.0257 0.11
  93.0335 C6H5O+ 3 93.0335 -0.11
  94.0413 C6H6O+ 3 94.0413 0.31
  95.0492 C6H7O+ 3 95.0491 0.26
  97.0648 C6H9O+ 3 97.0648 0.08
  105.0336 C7H5O+ 3 105.0335 0.63
  105.0447 C6H5N2+ 2 105.0447 -0.2
  107.0128 C6H3O2+ 3 107.0128 0.7
  107.0491 C7H7O+ 3 107.0491 -0.02
  109.0648 C7H9O+ 3 109.0648 0.41
  110.0363 C6H6O2+ 3 110.0362 0.31
  111.0441 C6H7O2+ 3 111.0441 0.21
  121.0285 C7H5O2+ 3 121.0284 0.45
  121.0648 C8H9O+ 4 121.0648 0.19
  122.0363 C7H6O2+ 3 122.0362 0.16
  124.0519 C7H8O2+ 3 124.0519 0.41
  125.0597 C7H9O2+ 3 125.0597 0.25
  135.0553 C7H7N2O+ 4 135.0553 0.09
  137.0598 C8H9O2+ 5 137.0597 0.37
  139.0753 C8H11O2+ 5 139.0754 -0.36
  151.0755 C9H11O2+ 6 151.0754 1.18
  153.0546 C8H9O3+ 6 153.0546 -0.14
  171.0109 C7H7O3S+ 6 171.011 -0.54
  201.0217 C8H9O4S+ 10 201.0216 0.23
  219.0322 C8H11O5S+ 9 219.0322 0.12
  233.0478 C9H13O5S+ 10 233.0478 0.1
  243.0445 C14H10ClNO+ 12 243.0445 -0.18
  254.037 C15H9ClNO+ 13 254.0367 1.08
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  52.0308 7915.1 1
  53.0386 90971.8 13
  55.0179 12236.5 1
  55.0542 9802.4 1
  65.0385 44268.8 6
  66.0463 12571.4 1
  67.0542 7870.4 1
  68.0256 26224.3 3
  68.9971 10058.6 1
  77.0385 32098.1 4
  79.0177 28306.4 4
  79.0542 243376.6 36
  81.0334 11955.2 1
  81.0699 114091 16
  83.049 11293.8 1
  84.0444 31058.5 4
  91.0542 38206.7 5
  92.0257 77738.1 11
  93.0335 45187.6 6
  94.0413 282883.4 41
  95.0492 267343.1 39
  97.0648 17291 2
  105.0336 383715.9 56
  105.0447 108386.8 16
  107.0128 19303.5 2
  107.0491 213983.4 31
  109.0648 1539522.6 228
  110.0363 151358.5 22
  111.0441 134440.2 19
  121.0285 7351 1
  121.0648 31769.4 4
  122.0363 860916.8 127
  124.0519 32373.8 4
  125.0597 2407239.8 357
  135.0553 493016.6 73
  137.0598 318065 47
  139.0753 20825.1 3
  151.0755 103500.9 15
  153.0546 6731190 999
  171.0109 12493 1
  201.0217 2030857.5 301
  219.0322 382950.6 56
  233.0478 248271 36
  243.0445 19248.1 2
  254.037 27340.1 4
//