ACCESSION: MSBNK-LCSB-LU121803
RECORD_TITLE: MK-578; LC-ESI-QFT; MS2; CE: 45; 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 7604
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7602
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 4447590.75
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: splash10-052b-7950000000-cd8811cc85bac8a4f591
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.76
55.0542 C4H7+ 1 55.0542 -0.52
56.0495 C3H6N+ 1 56.0495 0.13
58.0651 C3H8N+ 1 58.0651 -0.31
69.0698 C5H9+ 2 69.0699 -0.84
70.0651 C4H8N+ 1 70.0651 -0.52
71.0729 C4H9N+ 1 71.073 -0.72
72.0807 C4H10N+ 1 72.0808 -0.81
79.0542 C6H7+ 2 79.0542 -0.57
80.0494 C5H6N+ 2 80.0495 -1.22
81.0698 C6H9+ 3 81.0699 -0.52
82.0651 C5H8N+ 3 82.0651 -0.81
83.0291 C5H4F+ 1 83.0292 -0.74
83.0729 C5H9N+ 3 83.073 -1.05
84.0808 C5H10N+ 3 84.0808 -0.29
86.0964 C5H12N+ 3 86.0964 -0.31
91.0542 C7H7+ 3 91.0542 -0.25
94.0651 C6H8N+ 3 94.0651 -0.39
95.0492 C6H7O+ 4 95.0491 0.11
95.0729 C6H9N+ 3 95.073 -0.19
96.0807 C6H10N+ 3 96.0808 -0.32
97.0449 C6H6F+ 1 97.0448 0.77
98.0964 C6H12N+ 3 98.0964 -0.16
105.0448 C6H5N2+ 2 105.0447 0.39
105.0699 C8H9+ 3 105.0699 0.34
109.0448 C7H6F+ 1 109.0448 -0.09
110.0964 C7H12N+ 3 110.0964 -0.42
123.0917 C7H11N2+ 2 123.0917 0.56
129.0698 C10H9+ 3 129.0699 -0.74
132.1019 C6H14NO2+ 3 132.1019 -0.14
133.0448 C9H6F+ 1 133.0448 -0.23
135.0605 C9H8F+ 1 135.0605 0.04
135.0914 C8H11N2+ 2 135.0917 -2.11
137.1075 C8H13N2+ 2 137.1073 1.3
146.0525 C10H7F+ 1 146.0526 -0.7
147.0604 C10H8F+ 1 147.0605 -0.26
148.0994 C9H12N2+ 2 148.0995 -0.55
149.0761 C10H10F+ 1 149.0761 -0.22
149.1073 C9H13N2+ 2 149.1073 -0.42
155.0604 C10H7N2+ 2 155.0604 0.09
155.0855 C12H11+ 3 155.0855 -0.24
159.0602 C11H8F+ 1 159.0605 -1.65
160.0683 C11H9F+ 1 160.0683 0
161.1073 C10H13N2+ 2 161.1073 -0.46
163.1227 C10H15N2+ 2 163.123 -1.53
164.0867 C10H11FN+ 1 164.087 -2.14
173.076 C12H10F+ 1 173.0761 -0.59
175.0917 C12H12F+ 1 175.0918 -0.21
187.1229 C12H15N2+ 2 187.123 -0.25
190.1335 C11H16N3+ 3 190.1339 -2.02
192.1494 C11H18N3+ 4 192.1495 -0.52
199.1231 C13H15N2+ 2 199.123 0.85
201.1387 C13H17N2+ 2 201.1386 0.29
204.1183 C13H15FN+ 1 204.1183 0.08
204.1498 C12H18N3+ 4 204.1495 1.27
206.134 C13H17FN+ 1 206.134 0.13
211.1231 C14H15N2+ 2 211.123 0.45
213.1388 C14H17N2+ 2 213.1386 0.72
216.1181 C14H15FN+ 1 216.1183 -1.03
223.1229 C15H15N2+ 2 223.123 -0.42
225.1385 C15H17N2+ 2 225.1386 -0.63
227.1542 C15H19N2+ 2 227.1543 -0.44
239.1542 C16H19N2+ 2 239.1543 -0.51
241.1698 C16H21N2+ 2 241.1699 -0.52
242.1651 C15H20N3+ 4 242.1652 -0.16
253.17 C17H21N2+ 2 253.1699 0.31
254.165 C16H20N3+ 4 254.1652 -0.5
256.1489 C17H19FN+ 3 256.1496 -2.78
258.1653 C17H21FN+ 1 258.1653 0.36
270.1963 C17H24N3+ 4 270.1965 -0.57
282.1963 C18H24N3+ 4 282.1965 -0.46
304.1709 C18H23FNO2+ 4 304.1707 0.5
306.1864 C18H25FNO2+ 4 306.1864 0.02
416.2497 C27H31FN3+ 4 416.2497 0.17
475.3231 C30H40FN4+ 4 475.3232 -0.18
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
53.0386 4175.6 4
55.0542 30276.2 31
56.0495 35216 36
58.0651 320888.4 330
69.0698 4465.6 4
70.0651 299452.6 308
71.0729 3416.2 3
72.0807 8161.3 8
79.0542 161107.5 165
80.0494 3033.7 3
81.0698 5048.6 5
82.0651 31945.9 32
83.0291 3087.8 3
83.0729 3627.2 3
84.0808 215216.3 221
86.0964 236096 243
91.0542 345205 355
94.0651 8016.9 8
95.0492 8378 8
95.0729 3610.8 3
96.0807 78482.2 80
97.0449 3506.7 3
98.0964 720450.9 741
105.0448 6768.9 6
105.0699 3005.6 3
109.0448 970584.8 999
110.0964 3983.1 4
123.0917 14343.1 14
129.0698 6726.3 6
132.1019 16674.5 17
133.0448 127670.7 131
135.0605 12328.8 12
135.0914 4515.4 4
137.1075 7511.8 7
146.0525 12664.2 13
147.0604 681161.6 701
148.0994 5493.6 5
149.0761 98293.8 101
149.1073 23338.6 24
155.0604 6884 7
155.0855 11483.1 11
159.0602 4002.3 4
160.0683 134919.8 138
161.1073 19210.3 19
163.1227 5183.5 5
164.0867 6890.1 7
173.076 19037.5 19
175.0917 439327.2 452
187.1229 182599.6 187
190.1335 3712.9 3
192.1494 43925.3 45
199.1231 24009.5 24
201.1387 10949.1 11
204.1183 79680.4 82
204.1498 7081.2 7
206.134 91594.2 94
211.1231 26136 26
213.1388 68014.3 70
216.1181 5046.2 5
223.1229 3563.5 3
225.1385 130581 134
227.1542 8359.5 8
239.1542 222344.3 228
241.1698 101840 104
242.1651 10401.6 10
253.17 15699.1 16
254.165 13823.8 14
256.1489 19424.2 19
258.1653 32427.7 33
270.1963 352081.1 362
282.1963 623492.9 641
304.1709 10069.8 10
306.1864 3685.9 3
416.2497 102737.8 105
475.3231 111734.3 115
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