ACCESSION: MSBNK-LCSB-LU039106
RECORD_TITLE: Nelivaptan; LC-ESI-QFT; MS2; CE: 90; 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 9489
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9486
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 7986133.625
MS$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$SPLASH: splash10-05dm-9600000000-dce6724739aaf1c1355d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 2.79
51.0228 C4H3+ 1 51.0229 -2.95
52.0308 C4H4+ 1 52.0308 0.47
53.0386 C4H5+ 1 53.0386 0.68
54.0464 C4H6+ 1 54.0464 0.67
55.0178 C3H3O+ 2 55.0178 0.06
55.0543 C4H7+ 1 55.0542 1.22
62.0151 C5H2+ 1 62.0151 -0.7
63.0229 C5H3+ 1 63.0229 -0.52
64.0307 C5H4+ 1 64.0308 -0.71
65.0385 C5H5+ 1 65.0386 -0.42
66.0464 C5H6+ 1 66.0464 -0.6
67.0542 C5H7+ 1 67.0542 -0.3
68.0257 C4H4O+ 2 68.0257 -0.01
68.9971 C3HO2+ 2 68.9971 -0.38
69.0335 C4H5O+ 2 69.0335 -0.39
72.0445 C3H6NO+ 2 72.0444 1.69
77.0385 C6H5+ 1 77.0386 -0.58
78.0465 C6H6+ 1 78.0464 1.15
79.0178 C5H3O+ 2 79.0178 -0.26
79.0542 C6H7+ 1 79.0542 -0.37
81.0335 C5H5O+ 2 81.0335 -0.24
81.0699 C6H9+ 1 81.0699 -0.06
82.0413 C5H6O+ 2 82.0413 -0.16
83.0127 C4H3O2+ 2 83.0128 -1.02
83.0492 C5H7O+ 2 83.0491 0.44
84.0445 C4H6NO+ 2 84.0444 0.8
91.0542 C7H7+ 1 91.0542 0.25
92.0257 C6H4O+ 3 92.0257 0.11
93.0335 C6H5O+ 2 93.0335 0.62
94.0413 C6H6O+ 3 94.0413 0.31
95.0491 C6H7O+ 3 95.0491 0.02
97.0648 C6H9O+ 3 97.0648 0.55
98.0362 C5H6O2+ 3 98.0362 -0.42
105.0448 C6H5N2+ 2 105.0447 0.31
106.0417 C4H9ClN+ 2 106.0418 -0.91
107.0128 C6H3O2+ 3 107.0128 -0.01
108.0206 C6H4O2+ 3 108.0206 -0.04
109.0285 C6H5O2+ 3 109.0284 0.7
109.0648 C7H9O+ 3 109.0648 0.27
110.0362 C6H6O2+ 3 110.0362 0.17
111.0441 C6H7O2+ 3 111.0441 0
121.0284 C7H5O2+ 3 121.0284 0.19
121.0397 C6H5N2O+ 4 121.0396 0.42
121.065 C8H9O+ 4 121.0648 1.7
122.0362 C7H6O2+ 3 122.0362 0.04
123.0443 C7H7O2+ 4 123.0441 1.87
124.0519 C7H8O2+ 3 124.0519 0.35
125.0597 C7H9O2+ 3 125.0597 0.07
135.0552 C7H7N2O+ 4 135.0553 -0.36
139.0389 C7H7O3+ 4 139.039 -0.41
141.0545 C7H9O3+ 4 141.0546 -0.9
153.0546 C8H9O3+ 6 153.0546 -0.24
180.0809 C13H10N+ 7 180.0808 0.68
214.042 C13H9ClN+ 13 214.0418 0.76
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
50.0152 9481.6 5
51.0228 15893.4 8
52.0308 5171.8 2
53.0386 571838.1 303
54.0464 29978.4 15
55.0178 121954.6 64
55.0543 7613.2 4
62.0151 4696.2 2
63.0229 92646.8 49
64.0307 64113.3 34
65.0385 761415.4 403
66.0464 138401 73
67.0542 140423.3 74
68.0257 18118 9
68.9971 208938.7 110
69.0335 28116.3 14
72.0445 4753.7 2
77.0385 245952.9 130
78.0465 15807.3 8
79.0178 828398.7 439
79.0542 305935.2 162
81.0335 96557.4 51
81.0699 32577.8 17
82.0413 188355.7 99
83.0127 34299.9 18
83.0492 10219.5 5
84.0445 13408.1 7
91.0542 44039.5 23
92.0257 1623054.8 860
93.0335 245317.5 130
94.0413 417694.6 221
95.0491 1883215.8 999
97.0648 54940.1 29
98.0362 14982.1 7
105.0448 645451.3 342
106.0417 7657.6 4
107.0128 1252589.5 664
108.0206 32039.7 16
109.0285 60890.1 32
109.0648 59428 31
110.0362 838874.1 445
111.0441 263437.2 139
121.0284 25355.1 13
121.0397 30980.8 16
121.065 8834.5 4
122.0362 1375495 729
123.0443 19483.1 10
124.0519 21840.2 11
125.0597 1487948.6 789
135.0552 80986.6 42
139.0389 19990.2 10
141.0545 3647.5 1
153.0546 74987.8 39
180.0809 13095.7 6
214.042 3955.7 2
//
