ACCESSION: MSBNK-LCSB-LU121805
RECORD_TITLE: MK-578; LC-ESI-QFT; MS2; CE: 75; 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 7597
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7596
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 5118113
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-d934dc6d7d0aa533a41e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.2
53.0386 C4H5+ 1 53.0386 0.12
55.0542 C4H7+ 1 55.0542 -0.1
56.0495 C3H6N+ 1 56.0495 0.06
57.0135 C3H2F+ 1 57.0135 0.42
58.0651 C3H8N+ 1 58.0651 0.02
59.0292 C3H4F+ 1 59.0292 0
65.0385 C5H5+ 2 65.0386 -0.45
67.0416 C4H5N+ 1 67.0417 -1.48
67.0541 C5H7+ 2 67.0542 -1.18
68.0495 C4H6N+ 1 68.0495 0.32
69.0699 C5H9+ 2 69.0699 -0.29
70.0651 C4H8N+ 1 70.0651 -0.3
71.0729 C4H9N+ 1 71.073 -0.94
72.0806 C4H10N+ 1 72.0808 -1.77
77.0386 C6H5+ 2 77.0386 -0.33
79.0542 C6H7+ 3 79.0542 -0.09
80.0495 C5H6N+ 3 80.0495 0.69
81.0448 C4H5N2+ 2 81.0447 0.96
81.0572 C5H7N+ 3 81.0573 -0.87
81.0698 C6H9+ 3 81.0699 -0.43
82.0651 C5H8N+ 3 82.0651 -0.34
83.0291 C5H4F+ 1 83.0292 -0.28
83.0729 C5H9N+ 3 83.073 -0.31
84.0808 C5H10N+ 3 84.0808 0.17
86.0964 C5H12N+ 3 86.0964 -0.04
89.0386 C7H5+ 3 89.0386 0.47
91.0542 C7H7+ 3 91.0542 0
93.0576 C6H7N+ 3 93.0573 3.36
94.0652 C6H8N+ 3 94.0651 0.5
95.0491 C6H7O+ 4 95.0491 -0.05
95.0604 C5H7N2+ 2 95.0604 0.4
95.0729 C6H9N+ 3 95.073 -0.83
96.0807 C6H10N+ 3 96.0808 -0.55
97.0449 C6H6F+ 1 97.0448 1.25
98.0964 C6H12N+ 3 98.0964 -0.09
99.0555 C4H7N2O+ 2 99.0553 2.14
103.0542 C8H7+ 3 103.0542 -0.32
105.0448 C6H5N2+ 2 105.0447 0.54
105.0698 C8H9+ 3 105.0699 -0.53
106.0652 C7H8N+ 3 106.0651 0.47
107.0294 C7H4F+ 1 107.0292 2.25
107.0604 C6H7N2+ 2 107.0604 0.18
107.0729 C7H9N+ 3 107.073 -0.35
108.0808 C7H10N+ 3 108.0808 0.26
109.0448 C7H6F+ 1 109.0448 0.19
110.0964 C7H12N+ 3 110.0964 -0.49
115.0543 C9H7+ 3 115.0542 0.28
117.0697 C4H8FN3+ 3 117.0697 0.42
119.0604 C7H7N2+ 2 119.0604 0.51
120.0809 C8H10N+ 3 120.0808 0.96
121.0448 C8H6F+ 1 121.0448 0.07
121.0759 C7H9N2+ 2 121.076 -1.07
122.0966 C8H12N+ 3 122.0964 1.13
123.0551 C6H7N2O+ 2 123.0553 -1.36
123.0605 C8H8F+ 1 123.0605 0.5
123.0916 C7H11N2+ 2 123.0917 -0.25
125.0706 C6H9N2O+ 2 125.0709 -2.32
127.0542 C10H7+ 3 127.0542 -0.2
129.0699 C10H9+ 3 129.0699 -0.14
132.0683 C8H8N2+ 2 132.0682 1.01
133.0448 C9H6F+ 1 133.0448 0
133.076 C8H9N2+ 2 133.076 -0.12
134.0527 C9H7F+ 1 134.0526 0.24
134.0837 C8H10N2+ 2 134.0838 -0.78
135.0604 C9H8F+ 1 135.0605 -0.3
135.0917 C8H11N2+ 2 135.0917 0.03
137.1073 C8H13N2+ 2 137.1073 -0.37
141.0701 C11H9+ 3 141.0699 1.4
142.0777 C11H10+ 3 142.0777 -0.09
144.0808 C10H10N+ 3 144.0808 0.07
145.0648 C10H9O+ 4 145.0648 0.24
146.0526 C10H7F+ 1 146.0526 0.03
147.0604 C10H8F+ 1 147.0605 -0.16
147.0916 C9H11N2+ 2 147.0917 -0.57
149.0761 C10H10F+ 1 149.0761 0.09
149.1073 C9H13N2+ 2 149.1073 -0.32
152.0622 C12H8+ 3 152.0621 1
153.0698 C12H9+ 3 153.0699 -0.38
155.0603 C10H7N2+ 2 155.0604 -0.4
159.0605 C11H8F+ 1 159.0605 0.08
160.0683 C11H9F+ 1 160.0683 0
161.1074 C10H13N2+ 2 161.1073 0.4
163.055 C10H8FO+ 3 163.0554 -2.42
163.1229 C10H15N2+ 2 163.123 -0.69
164.087 C10H11FN+ 1 164.087 0.19
171.0919 C11H11N2+ 2 171.0917 1.51
173.0511 C10H6FN2+ 1 173.051 1.03
173.0758 C12H10F+ 1 173.0761 -1.91
175.0917 C12H12F+ 1 175.0918 -0.21
176.1183 C10H14N3+ 4 176.1182 0.6
183.092 C12H11N2+ 2 183.0917 2
185.1074 C12H13N2+ 2 185.1073 0.2
187.1228 C12H15N2+ 2 187.123 -1.07
188.0872 C12H11FN+ 1 188.087 1.16
197.1071 C13H13N2+ 2 197.1073 -0.89
199.1228 C13H15N2+ 2 199.123 -1.06
204.1185 C13H15FN+ 1 204.1183 0.9
204.1498 C12H18N3+ 4 204.1495 1.35
209.1066 C14H13N2+ 2 209.1073 -3.68
211.1231 C14H15N2+ 2 211.123 0.45
213.1385 C14H17N2+ 2 213.1386 -0.5
223.1225 C15H15N2+ 2 223.123 -1.92
225.1387 C15H17N2+ 2 225.1386 0.18
239.1543 C16H19N2+ 2 239.1543 0.13
241.1702 C16H21N2+ 2 241.1699 1.06
254.1643 C16H20N3+ 4 254.1652 -3.26
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
53.0022 4305.7 1
53.0386 34151.1 15
55.0542 148914.8 68
56.0495 101490.2 46
57.0135 7357.9 3
58.0651 333517.1 154
59.0292 6396 2
65.0385 50724.4 23
67.0416 6064.7 2
67.0541 15457.1 7
68.0495 33467.1 15
69.0699 10798.4 4
70.0651 323147.2 149
71.0729 17511.9 8
72.0806 9052.8 4
77.0386 9653 4
79.0542 182833.7 84
80.0495 17757.2 8
81.0448 18785.6 8
81.0572 11556.8 5
81.0698 9037.8 4
82.0651 35243.8 16
83.0291 108553 50
83.0729 7596.3 3
84.0808 99181.2 45
86.0964 210854 97
89.0386 13541.7 6
91.0542 1310127.1 606
93.0576 3297.5 1
94.0652 38576.9 17
95.0491 75519.9 34
95.0604 8938.2 4
95.0729 26900.1 12
96.0807 67551.2 31
97.0449 6813.9 3
98.0964 121547.3 56
99.0555 3349.2 1
103.0542 31132.8 14
105.0448 27403 12
105.0698 22054.4 10
106.0652 11046.3 5
107.0294 3029.6 1
107.0604 20704.4 9
107.0729 5240.6 2
108.0808 11503.2 5
109.0448 2159075 999
110.0964 4946.2 2
115.0543 29298.2 13
117.0697 13221.6 6
119.0604 7836.3 3
120.0809 7904.4 3
121.0448 8848.6 4
121.0759 21925.8 10
122.0966 10778.6 4
123.0551 2866.8 1
123.0605 3860.2 1
123.0916 10300.8 4
125.0706 2950.3 1
127.0542 22056.4 10
129.0699 40106.3 18
132.0683 5041.3 2
133.0448 319898.7 148
133.076 59870.4 27
134.0527 35549.4 16
134.0837 6302.5 2
135.0604 48739.4 22
135.0917 58399.8 27
137.1073 18779.9 8
141.0701 5794.9 2
142.0777 4667.7 2
144.0808 5602.5 2
145.0648 126153.3 58
146.0526 205606.2 95
147.0604 578933.1 267
147.0916 42221.9 19
149.0761 95109.1 44
149.1073 38488.3 17
152.0622 9162 4
153.0698 20235.5 9
155.0603 167422.6 77
159.0605 99142.1 45
160.0683 300269.6 138
161.1074 56457.4 26
163.055 2914.8 1
163.1229 20970.6 9
164.087 5034.7 2
171.0919 15755.4 7
173.0511 7215.9 3
173.0758 12854.7 5
175.0917 20246.9 9
176.1183 4907.9 2
183.092 5771.6 2
185.1074 16080.6 7
187.1228 21579.8 9
188.0872 3527.6 1
197.1071 5052.3 2
199.1228 9081.7 4
204.1185 15426.2 7
204.1498 3736 1
209.1066 4225.9 1
211.1231 44615.8 20
213.1385 36376.2 16
223.1225 5089.9 2
225.1387 40539.5 18
239.1543 24010.9 11
241.1702 21315 9
254.1643 3069.5 1
//
