ACCESSION: MSBNK-LCSB-LU039105
RECORD_TITLE: Nelivaptan; LC-ESI-QFT; MS2; CE: 75; 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 9515
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9511
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 8994356
MS$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$SPLASH: splash10-00ba-6900000000-58da1075b9ca43893ec6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.43
51.0231 C4H3+ 1 51.0229 2.73
52.0308 C4H4+ 1 52.0308 0.76
53.0386 C4H5+ 1 53.0386 0.39
54.0464 C4H6+ 1 54.0464 0.53
55.0178 C3H3O+ 2 55.0178 0.13
55.0543 C4H7+ 1 55.0542 1.43
63.0228 C5H3+ 1 63.0229 -1.25
64.0307 C5H4+ 1 64.0308 -1.19
65.0385 C5H5+ 1 65.0386 -0.65
66.0464 C5H6+ 1 66.0464 -0.36
67.0542 C5H7+ 1 67.0542 -0.65
68.0256 C4H4O+ 2 68.0257 -0.79
68.997 C3HO2+ 2 68.9971 -0.82
69.0335 C4H5O+ 2 69.0335 0.06
72.0442 C3H6NO+ 2 72.0444 -2.01
77.0385 C6H5+ 1 77.0386 -0.98
78.0465 C6H6+ 1 78.0464 0.85
79.0178 C5H3O+ 2 79.0178 -0.07
79.0542 C6H7+ 1 79.0542 -0.47
81.0335 C5H5O+ 2 81.0335 -0.24
81.0699 C6H9+ 1 81.0699 -0.16
82.0413 C5H6O+ 2 82.0413 -0.54
83.0127 C4H3O2+ 2 83.0128 -0.19
83.0491 C5H7O+ 2 83.0491 -1.03
84.0445 C4H6NO+ 2 84.0444 1.43
91.0542 C7H7+ 1 91.0542 -0.09
92.0257 C6H4O+ 3 92.0257 -0.14
93.0335 C6H5O+ 3 93.0335 0.21
94.0413 C6H6O+ 3 94.0413 0.15
95.0491 C6H7O+ 3 95.0491 -0.06
97.0648 C6H9O+ 3 97.0648 0.47
98.0362 C5H6O2+ 3 98.0362 -0.58
105.0337 C7H5O+ 3 105.0335 1.64
105.0447 C6H5N2+ 2 105.0447 0.16
106.0418 C4H9ClN+ 3 106.0418 -0.41
107.0127 C6H3O2+ 3 107.0128 -0.08
107.0491 C7H7O+ 3 107.0491 -0.16
108.0205 C6H4O2+ 3 108.0206 -0.68
109.0284 C6H5O2+ 3 109.0284 -0.07
109.0648 C7H9O+ 3 109.0648 0.27
110.0362 C6H6O2+ 3 110.0362 0.1
111.044 C6H7O2+ 3 111.0441 -0.14
121.0286 C7H5O2+ 3 121.0284 1.27
121.0397 C6H5N2O+ 4 121.0396 0.55
122.0362 C7H6O2+ 3 122.0362 -0.02
123.0439 C7H7O2+ 3 123.0441 -1.6
124.0518 C7H8O2+ 3 124.0519 -0.33
125.0597 C7H9O2+ 3 125.0597 -0.11
135.0553 C7H7N2O+ 4 135.0553 -0.25
139.0391 C7H7O3+ 4 139.039 0.91
139.0755 C8H11O2+ 5 139.0754 0.96
141.0546 C7H9O3+ 4 141.0546 0.18
153.0546 C8H9O3+ 6 153.0546 -0.04
180.0808 C13H10N+ 8 180.0808 0
207.0678 C14H9NO+ 10 207.0679 -0.19
208.0757 C14H10NO+ 10 208.0757 0.28
235.063 C15H9NO2+ 11 235.0628 0.75
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
50.0151 4970.9 1
51.0231 10202.1 3
52.0308 3595.3 1
53.0386 537477.8 180
54.0464 11876.8 3
55.0178 84708.1 28
55.0543 7684.5 2
63.0228 36923.1 12
64.0307 22727.2 7
65.0385 525861.8 176
66.0464 69615.8 23
67.0542 93330 31
68.0256 21420.1 7
68.997 70162.2 23
69.0335 12181.5 4
72.0442 4200.2 1
77.0385 165576.5 55
78.0465 9129.6 3
79.0178 251400.2 84
79.0542 511728 172
81.0335 70911.4 23
81.0699 86819.4 29
82.0413 77125 25
83.0127 14374.9 4
83.0491 9232.4 3
84.0445 15945.7 5
91.0542 49080.1 16
92.0257 1042309.5 350
93.0335 238291.3 80
94.0413 500820.7 168
95.0491 1642172.6 552
97.0648 72717.9 24
98.0362 4565.4 1
105.0337 85161.7 28
105.0447 658706.2 221
106.0418 6734.4 2
107.0127 588200.2 197
107.0491 80407.5 27
108.0205 15031.4 5
109.0284 24742.7 8
109.0648 207143.1 69
110.0362 805946.8 270
111.044 440777.9 148
121.0286 28073 9
121.0397 31990 10
122.0362 2039860.8 685
123.0439 26710.9 8
124.0518 26494.1 8
125.0597 2971587.8 999
135.0553 300581.6 101
139.0391 7742.8 2
139.0755 13885.3 4
141.0546 10340.5 3
153.0546 567398.6 190
180.0808 12845.7 4
207.0678 8498.2 2
208.0757 10868.5 3
235.063 3210.4 1
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