ACCESSION: MSBNK-LCSB-LU039104
RECORD_TITLE: Nelivaptan; LC-ESI-QFT; MS2; CE: 60; 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 9534
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9531
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 9559740.25
MS$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$SPLASH: splash10-0fb9-2900000000-188cce1751f242a28ac1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.53
52.0308 C4H4+ 1 52.0308 0.25
53.0386 C4H5+ 1 53.0386 0.39
54.0465 C4H6+ 1 54.0464 1.59
55.0178 C3H3O+ 2 55.0178 0.06
55.0543 C4H7+ 1 55.0542 0.87
63.0228 C5H3+ 1 63.0229 -1.8
64.0308 C5H4+ 1 64.0308 0.36
65.0385 C5H5+ 1 65.0386 -0.65
66.0464 C5H6+ 1 66.0464 -0.71
67.0542 C5H7+ 1 67.0542 -0.76
68.0256 C4H4O+ 2 68.0257 -0.57
68.997 C3HO2+ 2 68.9971 -1.48
69.0335 C4H5O+ 2 69.0335 0.61
72.0443 C3H6NO+ 2 72.0444 -0.95
77.0385 C6H5+ 1 77.0386 -1.28
79.0178 C5H3O+ 2 79.0178 -1.04
79.0542 C6H7+ 1 79.0542 -0.57
81.0335 C5H5O+ 2 81.0335 -0.15
81.0699 C6H9+ 1 81.0699 -0.16
82.0413 C5H6O+ 2 82.0413 -0.07
83.049 C5H7O+ 3 83.0491 -1.58
84.0444 C4H6NO+ 2 84.0444 -0.38
91.0542 C7H7+ 1 91.0542 -0.09
92.0256 C6H4O+ 3 92.0257 -0.22
93.0335 C6H5O+ 3 93.0335 0.3
94.0413 C6H6O+ 3 94.0413 0.07
95.0491 C6H7O+ 3 95.0491 -0.3
96.0207 C5H4O2+ 3 96.0206 1.01
97.0648 C6H9O+ 3 97.0648 -0.08
105.0335 C7H5O+ 3 105.0335 0.55
105.0447 C6H5N2+ 2 105.0447 0.02
107.0127 C6H3O2+ 3 107.0128 -0.29
107.0491 C7H7O+ 3 107.0491 -0.16
108.0206 C6H4O2+ 3 108.0206 -0.25
109.0648 C7H9O+ 3 109.0648 0.06
110.0362 C6H6O2+ 3 110.0362 -0.04
111.044 C6H7O2+ 3 111.0441 -0.21
121.0285 C7H5O2+ 3 121.0284 0.57
121.0396 C6H5N2O+ 3 121.0396 -0.08
121.0648 C8H9O+ 4 121.0648 0.12
122.0362 C7H6O2+ 3 122.0362 -0.09
123.044 C7H7O2+ 3 123.0441 -0.3
124.0518 C7H8O2+ 3 124.0519 -1.01
125.0597 C7H9O2+ 3 125.0597 -0.3
135.0552 C7H7N2O+ 4 135.0553 -0.59
137.0597 C8H9O2+ 5 137.0597 -0.18
139.0752 C8H11O2+ 5 139.0754 -0.8
141.0544 C7H9O3+ 4 141.0546 -1.45
151.0754 C9H11O2+ 7 151.0754 0.07
153.0546 C8H9O3+ 6 153.0546 -0.34
166.0053 C8H5ClNO+ 7 166.0054 -0.42
180.0807 C13H10N+ 8 180.0808 -0.67
207.0679 C14H9NO+ 10 207.0679 -0.04
214.0421 C13H9ClN+ 13 214.0418 1.61
219.0324 C8H11O5S+ 9 219.0322 0.82
233.0478 C9H13O5S+ 11 233.0478 -0.29
235.0626 C15H9NO2+ 10 235.0628 -0.87
243.0444 C14H10ClNO+ 12 243.0445 -0.68
270.0315 C15H9ClNO2+ 14 270.0316 -0.64
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
51.023 5183.3 1
52.0308 4992.6 1
53.0386 355051.6 82
54.0465 4602.7 1
55.0178 46061.2 10
55.0543 15628.4 3
63.0228 21186 4
64.0308 10190.4 2
65.0385 243337.1 56
66.0464 33206.3 7
67.0542 39270.8 9
68.0256 28999.9 6
68.997 25930.8 6
69.0335 7197.6 1
72.0443 5442 1
77.0385 92792.9 21
79.0178 73111.6 16
79.0542 563508.2 130
81.0335 44584.1 10
81.0699 153905.6 35
82.0413 28245.2 6
83.049 10565.8 2
84.0444 28129.2 6
91.0542 64378.2 14
92.0256 451492 104
93.0335 166368.9 38
94.0413 531960.8 123
95.0491 1128720.8 262
96.0207 5205.2 1
97.0648 68284.9 15
105.0335 252824.8 58
105.0447 427351.4 99
107.0127 162219.6 37
107.0491 218820.1 50
108.0206 7505.7 1
109.0648 804834.6 186
110.0362 596065.9 138
111.044 461743.7 107
121.0285 27381.5 6
121.0396 19364.3 4
121.0648 36329.5 8
122.0362 2044021.1 474
123.044 15150.1 3
124.0518 43420.6 10
125.0597 4300553.5 999
135.0552 669918.9 155
137.0597 55261.5 12
139.0752 19899 4
141.0544 8731.9 2
151.0754 34853 8
153.0546 3123882.5 725
166.0053 7224.3 1
180.0807 6776.9 1
207.0679 11413.1 2
214.0421 5991.5 1
219.0324 19523.1 4
233.0478 13627.9 3
235.0626 8072.9 1
243.0444 9610.6 2
270.0315 15226 3
//
