ACCESSION: MSBNK-LCSB-LU121804
RECORD_TITLE: MK-578; 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 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 7619
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7617
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 5620960.25
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: splash10-0a4j-6910000000-b86ab59c1a66e2a6a6b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.91
55.0542 C4H7+ 1 55.0542 0.39
56.0495 C3H6N+ 1 56.0495 0.67
57.0137 C3H2F+ 1 57.0135 2.9
58.0651 C3H8N+ 1 58.0651 0.15
65.0386 C5H5+ 2 65.0386 -0.1
67.0542 C5H7+ 2 67.0542 -1.06
68.0494 C4H6N+ 1 68.0495 -0.69
69.0699 C5H9+ 2 69.0699 -0.07
70.0651 C4H8N+ 1 70.0651 -0.08
71.0729 C4H9N+ 1 71.073 -0.83
72.0808 C4H10N+ 1 72.0808 0.14
79.0542 C6H7+ 3 79.0542 0
80.0495 C5H6N+ 3 80.0495 0.02
81.0575 C5H7N+ 3 81.0573 2.62
81.0699 C6H9+ 3 81.0699 0.79
82.0652 C5H8N+ 3 82.0651 0.59
83.0292 C5H4F+ 1 83.0292 0.37
83.0731 C5H9N+ 3 83.073 1.25
84.0808 C5H10N+ 3 84.0808 0.26
86.0964 C5H12N+ 3 86.0964 0.05
91.0543 C7H7+ 3 91.0542 0.34
94.0652 C6H8N+ 3 94.0651 0.42
95.0492 C6H7O+ 4 95.0491 0.75
95.073 C6H9N+ 3 95.073 0.21
96.0808 C6H10N+ 3 96.0808 -0.08
97.0447 C6H6F+ 1 97.0448 -0.72
98.0965 C6H12N+ 3 98.0964 0.38
103.0543 C8H7+ 3 103.0542 0.71
105.0448 C6H5N2+ 2 105.0447 0.83
105.07 C8H9+ 3 105.0699 0.77
107.0605 C6H7N2+ 2 107.0604 0.82
108.0809 C7H10N+ 3 108.0808 1.32
109.0449 C7H6F+ 1 109.0448 0.47
110.0968 C7H12N+ 3 110.0964 3.04
115.0543 C9H7+ 3 115.0542 0.28
117.0698 C4H8FN3+ 3 117.0697 0.74
120.0808 C8H10N+ 3 120.0808 -0.18
121.045 C8H6F+ 1 121.0448 1.64
121.0761 C7H9N2+ 2 121.076 0.82
122.0965 C8H12N+ 3 122.0964 0.7
123.0605 C8H8F+ 1 123.0605 0.68
123.0916 C7H11N2+ 2 123.0917 -0.25
125.0714 C6H9N2O+ 2 125.0709 3.84
127.0543 C10H7+ 3 127.0542 0.28
128.0623 C10H8+ 3 128.0621 2.09
129.0699 C10H9+ 3 129.0699 -0.14
133.0449 C9H6F+ 1 133.0448 0.34
133.0762 C8H9N2+ 2 133.076 1.6
134.0528 C9H7F+ 1 134.0526 1.27
134.0839 C8H10N2+ 2 134.0838 0.01
135.0605 C9H8F+ 1 135.0605 0.6
135.0918 C8H11N2+ 2 135.0917 0.83
137.1074 C8H13N2+ 2 137.1073 0.41
145.0649 C10H9O+ 4 145.0648 0.45
146.0527 C10H7F+ 1 146.0526 0.66
147.0605 C10H8F+ 1 147.0605 0.16
147.0918 C9H11N2+ 2 147.0917 0.57
148.0997 C9H12N2+ 2 148.0995 1.41
149.0761 C10H10F+ 1 149.0761 0.19
149.1074 C9H13N2+ 2 149.1073 0.19
153.0702 C12H9+ 3 153.0699 2.31
155.0603 C10H7N2+ 2 155.0604 -0.3
155.0855 C12H11+ 3 155.0855 -0.44
159.0604 C11H8F+ 1 159.0605 -0.59
160.0683 C11H9F+ 1 160.0683 0.29
161.1074 C10H13N2+ 2 161.1073 0.21
163.1228 C10H15N2+ 2 163.123 -0.88
164.0872 C10H11FN+ 1 164.087 1.49
171.0917 C11H11N2+ 2 171.0917 0.26
172.0994 C11H12N2+ 2 172.0995 -0.52
173.076 C12H10F+ 1 173.0761 -0.77
175.0918 C12H12F+ 1 175.0918 0.23
176.1182 C10H14N3+ 4 176.1182 0
185.1075 C12H13N2+ 2 185.1073 0.86
187.1229 C12H15N2+ 2 187.123 -0.17
190.1338 C11H16N3+ 4 190.1339 -0.57
192.1498 C11H18N3+ 4 192.1495 1.22
197.1071 C13H13N2+ 2 197.1073 -1.04
199.123 C13H15N2+ 2 199.123 0.24
201.1384 C13H17N2+ 2 201.1386 -1
204.1184 C13H15FN+ 1 204.1183 0.68
204.1494 C12H18N3+ 4 204.1495 -0.74
206.1342 C13H17FN+ 1 206.134 1.17
209.1075 C14H13N2+ 2 209.1073 0.62
211.1231 C14H15N2+ 2 211.123 0.6
213.1384 C14H17N2+ 2 213.1386 -0.92
216.1185 C14H15FN+ 1 216.1183 1.09
223.1228 C15H15N2+ 2 223.123 -0.69
225.1386 C15H17N2+ 2 225.1386 0.05
227.1544 C15H19N2+ 2 227.1543 0.37
239.1543 C16H19N2+ 2 239.1543 -0.06
241.1699 C16H21N2+ 2 241.1699 -0.01
242.1652 C15H20N3+ 4 242.1652 -0.04
253.1701 C17H21N2+ 2 253.1699 0.55
254.1655 C16H20N3+ 4 254.1652 1.18
256.1495 C17H19FN+ 2 256.1496 -0.51
258.1648 C17H21FN+ 3 258.1653 -1.89
270.1964 C17H24N3+ 4 270.1965 -0.23
282.1965 C18H24N3+ 4 282.1965 -0.03
304.1726 C18H23FNO2+ 4 304.1707 6.02
444.2812 C34H36+ 4 444.2812 0.03
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
53.0386 14909.5 8
55.0542 67174.2 38
56.0495 83845.8 47
57.0137 3816.5 2
58.0651 361995.9 206
65.0386 16516 9
67.0542 13304.5 7
68.0494 18374.9 10
69.0699 10164.8 5
70.0651 367989.7 209
71.0729 11673.7 6
72.0808 9362.1 5
79.0542 206776.8 117
80.0495 9050.4 5
81.0575 4040.4 2
81.0699 7572 4
82.0652 45034.1 25
83.0292 27036.2 15
83.0731 5943.2 3
84.0808 199852.4 113
86.0964 224111.3 127
91.0543 860365.8 490
94.0652 26965.9 15
95.0492 29788.6 16
95.073 24997.7 14
96.0808 88446.3 50
97.0447 3606.8 2
98.0965 348292.1 198
103.0543 12082.3 6
105.0448 11926 6
105.07 6709.5 3
107.0605 3673.7 2
108.0809 11146.2 6
109.0449 1752303.4 999
110.0968 6046.3 3
115.0543 5412.4 3
117.0698 6628.3 3
120.0808 3556.9 2
121.045 4706.9 2
121.0761 9686.7 5
122.0965 14101.2 8
123.0605 3749.6 2
123.0916 20669.4 11
125.0714 3299.4 1
127.0543 6372.3 3
128.0623 3240.3 1
129.0699 21402.7 12
133.0449 253965.8 144
133.0762 16166.3 9
134.0528 10542.4 6
134.0839 4615 2
135.0605 37051.1 21
135.0918 37022.1 21
137.1074 20662.8 11
145.0649 49312.8 28
146.0527 71868.5 40
147.0605 894863.1 510
147.0918 49635.2 28
148.0997 5889 3
149.0761 163686.4 93
149.1074 46576.4 26
153.0702 12806.1 7
155.0603 64002.3 36
155.0855 19404.3 11
159.0604 25587 14
160.0683 275417.9 157
161.1074 65847.9 37
163.1228 25487.5 14
164.0872 9515.5 5
171.0917 8293.9 4
172.0994 6617.2 3
173.076 23824.3 13
175.0918 138814.7 79
176.1182 3590.3 2
185.1075 14671.5 8
187.1229 115868.5 66
190.1338 6818 3
192.1498 20740 11
197.1071 6110.2 3
199.123 29221.5 16
201.1384 4964.7 2
204.1184 49283.5 28
204.1494 6033.3 3
206.1342 19401.4 11
209.1075 3885.8 2
211.1231 65518.5 37
213.1384 64861.6 36
216.1185 3288.1 1
223.1228 6518 3
225.1386 124306.3 70
227.1544 10892.8 6
239.1543 132697.5 75
241.1699 86654.8 49
242.1652 11834.4 6
253.1701 10046.7 5
254.1655 17973.5 10
256.1495 3637.4 2
258.1648 3146.6 1
270.1964 61938.9 35
282.1965 82935.8 47
304.1726 2674.3 1
444.2812 37230.9 21
//
