ACCESSION: MSBNK-LCSB-LU121806
RECORD_TITLE: MK-578; 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 1218
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 7584
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7580
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: MK-578
CH$NAME: (2R)-2-[[(1R,3S,4S)-3-[[4-(5-benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C35H47FN4O2
CH$EXACT_MASS: 574.3683
CH$SMILES: CCN1N=C(CC2=CC=CC=C2)C=C1C1CCN(C[C@H]2C[C@@H](C[C@@H]2C2=CC=CC(F)=C2)N(C)[C@H](C(C)C)C(O)=O)CC1
CH$IUPAC: InChI=1S/C35H47FN4O2/c1-5-40-33(21-30(37-40)18-25-10-7-6-8-11-25)26-14-16-39(17-15-26)23-28-20-31(38(4)34(24(2)3)35(41)42)22-32(28)27-12-9-13-29(36)19-27/h6-13,19,21,24,26,28,31-32,34H,5,14-18,20,22-23H2,1-4H3,(H,41,42)/t28-,31+,32-,34-/m1/s1
CH$LINK: PUBCHEM
CID:5481119
CH$LINK: INCHIKEY
ZTENZJJCFACIAK-ADWVOTLJSA-N
CH$LINK: CHEMSPIDER
4587135
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 14.569 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 575.3756
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4471998.625
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: splash10-0a4l-6900000000-5763ae2c0f37df97a9b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.49
53.0386 C4H5+ 1 53.0386 0.26
55.0543 C4H7+ 1 55.0542 0.45
56.0495 C3H6N+ 1 56.0495 0.26
57.0134 C3H2F+ 1 57.0135 -1.45
58.0651 C3H8N+ 1 58.0651 -0.04
59.0292 C3H4F+ 1 59.0292 0.06
65.0386 C5H5+ 2 65.0386 -0.21
67.0416 C4H5N+ 1 67.0417 -0.23
67.0543 C5H7+ 2 67.0542 0.42
68.0495 C4H6N+ 1 68.0495 -0.24
69.0699 C5H9+ 2 69.0699 -0.18
70.0651 C4H8N+ 1 70.0651 -0.19
71.0729 C4H9N+ 1 71.073 -0.4
72.0807 C4H10N+ 1 72.0808 -0.81
77.0386 C6H5+ 2 77.0386 -0.33
79.0542 C6H7+ 3 79.0542 0
80.0495 C5H6N+ 3 80.0495 -0.07
81.0447 C4H5N2+ 2 81.0447 0.11
81.0573 C5H7N+ 3 81.0573 0.08
81.0698 C6H9+ 3 81.0699 -0.9
82.0652 C5H8N+ 3 82.0651 0.86
83.0292 C5H4F+ 1 83.0292 0
84.0808 C5H10N+ 3 84.0808 0.71
86.0964 C5H12N+ 3 86.0964 -0.04
89.0386 C7H5+ 3 89.0386 0.39
91.0542 C7H7+ 3 91.0542 0.17
93.0574 C6H7N+ 3 93.0573 0.74
94.0651 C6H8N+ 3 94.0651 0.18
95.0491 C6H7O+ 4 95.0491 -0.05
95.0603 C5H7N2+ 2 95.0604 -0.96
95.0729 C6H9N+ 3 95.073 -0.35
96.0808 C6H10N+ 3 96.0808 -0.24
97.0448 C6H6F+ 1 97.0448 0.07
98.0965 C6H12N+ 3 98.0964 0.61
99.0554 C4H7N2O+ 2 99.0553 1.06
103.0542 C8H7+ 3 103.0542 -0.4
105.0447 C6H5N2+ 2 105.0447 0.1
105.0699 C8H9+ 3 105.0699 0.63
106.0651 C7H8N+ 3 106.0651 -0.1
107.0289 C7H4F+ 1 107.0292 -2.74
107.0604 C6H7N2+ 2 107.0604 0.61
107.073 C7H9N+ 3 107.073 0.65
108.0808 C7H10N+ 3 108.0808 -0.16
109.0448 C7H6F+ 1 109.0448 0.4
115.0542 C9H7+ 3 115.0542 -0.06
119.0604 C7H7N2+ 2 119.0604 0.19
120.0808 C8H10N+ 3 120.0808 0.07
121.0449 C8H6F+ 1 121.0448 0.51
121.0759 C7H9N2+ 2 121.076 -0.94
122.0965 C8H12N+ 3 122.0964 0.38
123.0552 C6H7N2O+ 2 123.0553 -0.61
123.0605 C8H8F+ 1 123.0605 0.37
123.0918 C7H11N2+ 2 123.0917 0.62
125.0711 C6H9N2O+ 2 125.0709 1.1
127.0542 C10H7+ 3 127.0542 0.1
128.0622 C10H8+ 3 128.0621 0.78
129.07 C10H9+ 3 129.0699 0.68
132.0684 C8H8N2+ 2 132.0682 1.36
133.0448 C9H6F+ 1 133.0448 0.23
133.0761 C8H9N2+ 2 133.076 0.45
134.0526 C9H7F+ 1 134.0526 -0.44
135.0605 C9H8F+ 1 135.0605 0.15
135.0917 C8H11N2+ 2 135.0917 -0.08
137.1074 C8H13N2+ 2 137.1073 0.52
141.07 C11H9+ 3 141.0699 0.75
142.0779 C11H10+ 3 142.0777 1.2
144.0808 C10H10N+ 3 144.0808 0.39
145.0648 C10H9O+ 4 145.0648 0.24
146.0526 C10H7F+ 1 146.0526 0.03
147.0605 C10H8F+ 1 147.0605 0.05
147.0915 C9H11N2+ 2 147.0917 -1.09
149.0763 C10H10F+ 1 149.0761 1.32
149.1072 C9H13N2+ 2 149.1073 -0.63
152.0621 C12H8+ 3 152.0621 0.1
153.0699 C12H9+ 3 153.0699 0.02
155.0604 C10H7N2+ 2 155.0604 -0.01
159.0605 C11H8F+ 1 159.0605 0.17
160.0683 C11H9F+ 1 160.0683 0.29
161.1074 C10H13N2+ 2 161.1073 0.3
163.0554 C10H8FO+ 3 163.0554 0.11
163.123 C10H15N2+ 2 163.123 0.15
171.0916 C11H11N2+ 2 171.0917 -0.72
172.0991 C11H12N2+ 2 172.0995 -2.39
173.0509 C10H6FN2+ 1 173.051 -0.12
173.0764 C12H10F+ 1 173.0761 1.52
183.0918 C12H11N2+ 2 183.0917 0.75
185.1075 C12H13N2+ 2 185.1073 0.69
187.122 C12H15N2+ 2 187.123 -5.15
188.0872 C12H11FN+ 1 188.087 0.84
197.1072 C13H13N2+ 2 197.1073 -0.58
199.1226 C13H15N2+ 2 199.123 -1.91
209.1074 C14H13N2+ 2 209.1073 0.48
211.1231 C14H15N2+ 2 211.123 0.82
213.1386 C14H17N2+ 2 213.1386 0.01
225.1387 C15H17N2+ 2 225.1386 0.32
239.1535 C16H19N2+ 3 239.1543 -3.19
241.1691 C16H21N2+ 3 241.1699 -3.43
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
53.0022 5290.3 2
53.0386 47963.6 22
55.0543 176442.5 83
56.0495 84224 39
57.0134 19081 9
58.0651 259594.4 122
59.0292 12785.8 6
65.0386 116740.8 55
67.0416 10767.1 5
67.0543 17339.5 8
68.0495 31137 14
69.0699 5686.6 2
70.0651 204990 96
71.0729 37796.5 17
72.0807 9329.7 4
77.0386 11507.6 5
79.0542 143299.7 67
80.0495 31140.7 14
81.0447 35690.6 16
81.0573 11328 5
81.0698 6939.8 3
82.0652 28418 13
83.0292 265816.2 125
84.0808 33508.1 15
86.0964 146381.2 69
89.0386 28126.4 13
91.0542 1481944.6 700
93.0574 5380.5 2
94.0651 49477.6 23
95.0491 98826.8 46
95.0603 10006.1 4
95.0729 23446 11
96.0808 33926.7 16
97.0448 6882.2 3
98.0965 36165.9 17
99.0554 3336.6 1
103.0542 54524.4 25
105.0447 47769.1 22
105.0699 26392.7 12
106.0651 13813.5 6
107.0289 5320.6 2
107.0604 39212.8 18
107.073 5186 2
108.0808 12836 6
109.0448 2113207.2 999
115.0542 53551.7 25
119.0604 15438.9 7
120.0808 8557.8 4
121.0449 7088.1 3
121.0759 19809.3 9
122.0965 6971.2 3
123.0552 6103.6 2
123.0605 6425.3 3
123.0918 10202 4
125.0711 9455.7 4
127.0542 45744 21
128.0622 32397.3 15
129.07 29585.1 13
132.0684 11392.4 5
133.0448 336677.7 159
133.0761 69566.1 32
134.0526 44017.4 20
135.0605 31139.7 14
135.0917 51006.7 24
137.1074 9002.7 4
141.07 9756 4
142.0779 3793.8 1
144.0808 6014 2
145.0648 146898.5 69
146.0526 349910.2 165
147.0605 272299 128
147.0915 33836.1 15
149.0763 31358.3 14
149.1072 15030.8 7
152.0621 17415.2 8
153.0699 23360.8 11
155.0604 206539.7 97
159.0605 209328.9 98
160.0683 199736.5 94
161.1074 19195.8 9
163.0554 7254.7 3
163.123 11406 5
171.0916 14285 6
172.0991 3145.6 1
173.0509 16894.1 7
173.0764 5502.4 2
183.0918 3885.2 1
185.1075 6727.9 3
187.122 3172.1 1
188.0872 5332.8 2
197.1072 5485.8 2
199.1226 4246.8 2
209.1074 5398.1 2
211.1231 11436.7 5
213.1386 12242.6 5
225.1387 12984.1 6
239.1535 5069.6 2
241.1691 3746.1 1
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