ACCESSION: MSBNK-LCSB-LU123104
RECORD_TITLE: Aplaviroc; 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 1231
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8335
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8333
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Aplaviroc
CH$NAME: 4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C33H43N3O6
CH$EXACT_MASS: 577.3152
CH$SMILES: CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2
CH$IUPAC: InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
CH$LINK: CAS
674782-28-6
CH$LINK: PUBCHEM
CID:3001322
CH$LINK: INCHIKEY
GWNOTCOIYUNTQP-FQLXRVMXSA-N
CH$LINK: CHEMSPIDER
2272720
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.012 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 578.3225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4805735.625
MS$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$SPLASH: splash10-004i-0960000000-135807aed4dc0342aa63
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.55
55.0178 C3H3O+ 1 55.0178 -0.43
56.0495 C3H6N+ 1 56.0495 1.15
57.0698 C4H9+ 1 57.0699 -0.54
65.0385 C5H5+ 1 65.0386 -0.92
77.0385 C6H5+ 1 77.0386 -1.02
79.054 C6H7+ 1 79.0542 -2.5
91.0542 C7H7+ 1 91.0542 -0.25
93.0335 C6H5O+ 2 93.0335 -0.19
95.0127 C5H3O2+ 2 95.0128 -0.76
95.0492 C6H7O+ 2 95.0491 0.11
97.0397 C4H5N2O+ 1 97.0396 0.23
99.0552 C4H7N2O+ 1 99.0553 -0.63
103.0541 C8H7+ 1 103.0542 -1.14
105.0448 C6H5N2+ 1 105.0447 0.68
107.0491 C7H7O+ 2 107.0491 -0.51
110.0601 C6H8NO+ 1 110.06 0.7
111.0438 C6H7O2+ 2 111.0441 -2.04
115.0542 C9H7+ 1 115.0542 -0.39
117.0699 C9H9+ 1 117.0699 0.01
121.0283 C7H5O2+ 2 121.0284 -1.1
121.0394 C6H5N2O+ 1 121.0396 -2.32
123.0077 C6H3O3+ 2 123.0077 0.29
127.05 C5H7N2O2+ 1 127.0502 -1.86
127.0545 C10H7+ 1 127.0542 2.09
128.062 C10H8+ 1 128.0621 -0.41
129.0698 C10H9+ 1 129.0699 -0.85
131.0491 C9H7O+ 2 131.0491 -0.03
133.0647 C9H9O+ 2 133.0648 -0.79
139.0389 C7H7O3+ 2 139.039 -0.18
139.0496 C6H7N2O2+ 2 139.0502 -4.48
141.0698 C11H9+ 1 141.0699 -0.22
142.0774 C11H10+ 1 142.0777 -2.13
143.0855 C11H11+ 1 143.0855 -0.39
145.0646 C10H9O+ 2 145.0648 -1.23
149.0345 C7H5N2O2+ 1 149.0346 -0.31
152.062 C12H8+ 1 152.0621 -0.21
153.0698 C12H9+ 1 153.0699 -0.28
154.0776 C12H10+ 1 154.0777 -0.36
155.0854 C12H11+ 1 155.0855 -0.83
157.0647 C11H9O+ 2 157.0648 -0.53
159.0442 C10H7O2+ 2 159.0441 1.01
165.0698 C13H9+ 1 165.0699 -0.51
168.0569 C12H8O+ 2 168.057 -0.4
169.0649 C12H9O+ 2 169.0648 0.43
171.0803 C12H11O+ 2 171.0804 -0.79
179.0601 C12H7N2+ 2 179.0604 -1.26
181.0647 C13H9O+ 2 181.0648 -0.36
182.0726 C13H10O+ 2 182.0726 -0.34
183.0804 C13H11O+ 2 183.0804 -0.32
183.1128 C9H15N2O2+ 2 183.1128 0.1
185.0601 C12H9O2+ 2 185.0597 2.24
195.1127 C10H15N2O2+ 2 195.1128 -0.53
199.0392 C12H7O3+ 3 199.039 1.11
199.0753 C13H11O2+ 2 199.0754 -0.16
209.0596 C14H9O2+ 2 209.0597 -0.49
212.0471 C13H8O3+ 3 212.0468 1.44
227.0701 C14H11O3+ 3 227.0703 -0.69
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
53.0386 10950 2
55.0178 25339.2 4
56.0495 15361.1 2
57.0698 5431 1
65.0385 374032.8 72
77.0385 6384.5 1
79.054 6426.2 1
91.0542 22581.5 4
93.0335 20714.3 3
95.0127 22057.5 4
95.0492 32279 6
97.0397 5776.1 1
99.0552 6574.8 1
103.0541 10512.9 2
105.0448 12562.7 2
107.0491 488868.1 94
110.0601 11018.2 2
111.0438 18872.7 3
115.0542 294613.9 56
117.0699 5492.5 1
121.0283 64724.5 12
121.0394 15723.3 3
123.0077 9104.8 1
127.05 9706.5 1
127.0545 7102.7 1
128.062 199586 38
129.0698 367678.8 70
131.0491 102380.9 19
133.0647 20285.6 3
139.0389 23394.4 4
139.0496 7642.1 1
141.0698 65849.9 12
142.0774 5244 1
143.0855 102077.9 19
145.0646 38684.7 7
149.0345 55109.8 10
152.062 65655.6 12
153.0698 1022845.4 196
154.0776 534450.8 102
155.0854 2323348.5 447
157.0647 23686.5 4
159.0442 8410.1 1
165.0698 79649.4 15
168.0569 137134.6 26
169.0649 9409 1
171.0803 95322.4 18
179.0601 7656.3 1
181.0647 472509.2 90
182.0726 445320.3 85
183.0804 127551.9 24
183.1128 6751.9 1
185.0601 19025.6 3
195.1127 8500.6 1
199.0392 9355.6 1
199.0753 153416.3 29
209.0596 170915.8 32
212.0471 9020.7 1
227.0701 5187820 999
//
