ACCESSION: MSBNK-LCSB-LU031104
RECORD_TITLE: MK-547; 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 311
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9747
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9745
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: MK-547
CH$NAME: J-104132
CH$NAME: (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-[(2S)-2-carboxypropyl]-4-methoxyphenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C31H33NO7
CH$EXACT_MASS: 531.2257
CH$SMILES: CCCCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1C[C@H](C)C(O)=O)[C@H](C(O)=O)[C@H]2c1ccc2c(c1)OCO2
CH$IUPAC: InChI=1S/C31H33NO7/c1-4-5-6-20-8-10-23-26(18-7-12-24-25(15-18)39-16-38-24)28(31(35)36)27(29(23)32-20)22-11-9-21(37-3)14-19(22)13-17(2)30(33)34/h7-12,14-15,17,26-28H,4-6,13,16H2,1-3H3,(H,33,34)(H,35,36)/t17-,26-,27-,28+/m0/s1
CH$LINK: CAS
2549-50-0
CH$LINK: PUBCHEM
CID:186002
CH$LINK: INCHIKEY
IUHMIOAKWHUFKU-YINIXLNUSA-N
CH$LINK: CHEMSPIDER
161679
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 18.582 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 532.233
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20960176
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: splash10-0udl-0590000000-05433571046527255f5e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0231 C4H3+ 1 51.0229 3.03
53.0022 C3HO+ 1 53.0022 -0.24
55.0542 C4H7+ 1 55.0542 -0.51
57.0699 C4H9+ 1 57.0699 0.81
65.0385 C5H5+ 1 65.0386 -1.48
69.0334 C4H5O+ 1 69.0335 -1.6
77.0385 C6H5+ 1 77.0386 -1.18
79.0542 C6H7+ 1 79.0542 -0.86
80.0492 C5H6N+ 1 80.0495 -2.83
91.0542 C7H7+ 1 91.0542 -0.67
93.0335 C6H5O+ 1 93.0335 -0.28
93.0699 C7H9+ 1 93.0699 -0.21
94.0647 C6H8N+ 1 94.0651 -4.13
95.0127 C5H3O2+ 1 95.0128 -1.01
95.0491 C6H7O+ 1 95.0491 -0.14
103.0542 C8H7+ 1 103.0542 -0.34
104.0493 C7H6N+ 1 104.0495 -1.59
105.0698 C8H9+ 1 105.0699 -1.05
106.065 C7H8N+ 1 106.0651 -0.83
107.0494 C7H7O+ 1 107.0491 2.62
109.0286 C6H5O2+ 1 109.0284 1.82
109.0649 C7H9O+ 1 109.0648 0.9
111.0442 C6H7O2+ 1 111.0441 1.17
115.0539 C9H7+ 1 115.0542 -2.75
116.0493 C8H6N+ 1 116.0495 -1.22
116.0622 C9H8+ 1 116.0621 1.19
117.0573 C8H7N+ 1 117.0573 -0.13
117.0699 C9H9+ 1 117.0699 0.04
118.065 C8H8N+ 1 118.0651 -0.87
119.0491 C8H7O+ 1 119.0491 -0.26
119.0856 C9H11+ 1 119.0855 0.56
121.0284 C7H5O2+ 1 121.0284 0.13
121.0647 C8H9O+ 1 121.0648 -0.44
122.0362 C7H6O2+ 1 122.0362 -0.65
123.044 C7H7O2+ 1 123.0441 -0.36
126.0466 C10H6+ 1 126.0464 1.4
128.0495 C9H6N+ 1 128.0495 0.55
128.062 C10H8+ 1 128.0621 -0.18
129.0572 C9H7N+ 1 129.0573 -0.61
129.0696 C10H9+ 1 129.0699 -1.93
130.0651 C9H8N+ 1 130.0651 -0.23
131.049 C9H7O+ 1 131.0491 -1.44
131.0729 C9H9N+ 1 131.073 -0.21
131.0855 C10H11+ 1 131.0855 -0.46
132.0442 C8H6NO+ 1 132.0444 -1.16
132.057 C9H8O+ 1 132.057 0.44
132.0807 C9H10N+ 1 132.0808 -0.87
133.0521 C8H7NO+ 1 133.0522 -1.24
134.0598 C8H8NO+ 1 134.06 -1.44
134.0726 C9H10O+ 1 134.0726 -0.21
135.044 C8H7O2+ 1 135.0441 -0.57
135.0804 C9H11O+ 1 135.0804 -0.18
137.0603 C8H9O2+ 1 137.0597 4.16
139.0389 C7H7O3+ 1 139.039 -0.85
141.07 C11H9+ 1 141.0699 0.74
142.0652 C10H8N+ 1 142.0651 0.34
143.0729 C10H9N+ 1 143.073 -0.28
143.0855 C11H11+ 1 143.0855 0.12
144.0569 C10H8O+ 1 144.057 -0.12
144.0806 C10H10N+ 1 144.0808 -1.22
145.0525 C9H7NO+ 1 145.0522 1.71
145.0647 C10H9O+ 1 145.0648 -0.73
145.0887 C10H11N+ 1 145.0886 0.6
146.06 C9H8NO+ 1 146.06 -0.27
147.0441 C9H7O2+ 1 147.0441 0.2
147.0803 C10H11O+ 1 147.0804 -0.69
148.0756 C9H10NO+ 1 148.0757 -0.44
149.0233 C8H5O3+ 1 149.0233 -0.01
149.096 C10H13O+ 1 149.0961 -0.33
151.0389 C8H7O3+ 1 151.039 -0.28
152.0617 C12H8+ 1 152.0621 -2.05
153.0698 C12H9+ 1 153.0699 -0.52
154.0652 C11H8N+ 1 154.0651 0.71
155.0728 C11H9N+ 1 155.073 -0.85
156.0445 C10H6NO+ 1 156.0444 0.5
156.0808 C11H10N+ 1 156.0808 -0.14
157.0885 C11H11N+ 1 157.0886 -0.41
159.0804 C11H11O+ 1 159.0804 -0.33
160.0754 C10H10NO+ 2 160.0757 -1.92
160.1119 C11H14N+ 1 160.1121 -0.92
161.0597 C10H9O2+ 1 161.0597 0.23
161.0834 C10H11NO+ 1 161.0835 -0.46
162.0674 C10H10O2+ 1 162.0675 -0.97
162.0913 C10H12NO+ 1 162.0913 0.03
165.0698 C13H9+ 1 165.0699 -0.46
165.0909 C10H13O2+ 1 165.091 -0.72
166.0653 C12H8N+ 1 166.0651 1.04
167.0729 C12H9N+ 1 167.073 -0.13
167.0852 C13H11+ 1 167.0855 -1.7
168.0808 C12H10N+ 1 168.0808 -0.11
169.0887 C12H11N+ 1 169.0886 0.72
170.0964 C12H12N+ 1 170.0964 -0.16
171.1041 C12H13N+ 1 171.1043 -0.59
172.112 C12H14N+ 1 172.1121 -0.57
173.1197 C12H15N+ 2 173.1199 -1.08
174.0549 C10H8NO2+ 1 174.055 -0.17
175.0751 C11H11O2+ 1 175.0754 -1.65
177.0909 C11H13O2+ 1 177.091 -0.47
178.065 C13H8N+ 2 178.0651 -0.63
178.0781 C14H10+ 1 178.0777 2.35
178.1225 C11H16NO+ 2 178.1226 -0.74
179.0728 C13H9N+ 2 179.073 -0.7
180.0807 C13H10N+ 2 180.0808 -0.5
181.0647 C13H9O+ 1 181.0648 -0.54
181.0884 C13H11N+ 2 181.0886 -0.99
182.0601 C12H8NO+ 1 182.06 0.59
182.0964 C13H12N+ 2 182.0964 0.04
185.0605 C12H9O2+ 1 185.0597 4.05
187.0628 C11H9NO2+ 2 187.0628 -0.09
188.1069 C12H14NO+ 2 188.107 -0.28
190.0648 C14H8N+ 2 190.0651 -1.73
191.0728 C14H9N+ 2 191.073 -0.98
192.0807 C14H10N+ 2 192.0808 -0.48
193.0886 C14H11N+ 2 193.0886 -0.06
194.0964 C14H12N+ 2 194.0964 -0.27
195.0678 C13H9NO+ 2 195.0679 -0.35
195.0797 C14H11O+ 1 195.0804 -3.65
195.1042 C14H13N+ 2 195.1043 -0.24
196.0758 C13H10NO+ 2 196.0757 0.53
197.0835 C13H11NO+ 2 197.0835 0.01
198.055 C12H8NO2+ 2 198.055 0
198.0914 C13H12NO+ 2 198.0913 0.5
204.0805 C15H10N+ 2 204.0808 -1.58
205.0888 C15H11N+ 2 205.0886 0.91
206.0598 C14H8NO+ 2 206.06 -1.25
206.0963 C15H12N+ 2 206.0964 -0.7
207.0679 C14H9NO+ 2 207.0679 0.25
207.1042 C15H13N+ 2 207.1043 -0.08
208.0756 C14H10NO+ 2 208.0757 -0.24
208.112 C15H14N+ 2 208.1121 -0.35
209.0598 C14H9O2+ 1 209.0597 0.47
209.0834 C14H11NO+ 2 209.0835 -0.43
210.0913 C14H12NO+ 2 210.0913 -0.18
211.0751 C14H11O2+ 1 211.0754 -1.21
211.0995 C14H13NO+ 2 211.0992 1.65
216.1022 C13H14NO2+ 2 216.1019 1.42
218.0961 C16H12N+ 2 218.0964 -1.64
219.0675 C15H9NO+ 2 219.0679 -1.64
219.1039 C16H13N+ 2 219.1043 -1.75
219.1159 C17H15+ 1 219.1168 -4.2
220.0756 C15H10NO+ 2 220.0757 -0.43
220.1113 C16H14N+ 2 220.1121 -3.45
221.0834 C15H11NO+ 2 221.0835 -0.47
221.1199 C16H15N+ 2 221.1199 -0.09
222.0912 C15H12NO+ 2 222.0913 -0.44
223.099 C15H13NO+ 2 223.0992 -0.76
223.1354 C16H17N+ 2 223.1356 -0.73
224.0706 C14H10NO2+ 2 224.0706 -0.22
224.1071 C15H14NO+ 2 224.107 0.42
224.1433 C16H18N+ 2 224.1434 -0.5
225.0779 C14H11NO2+ 2 225.0784 -2.36
226.0867 C14H12NO2+ 2 226.0863 1.79
232.0754 C16H10NO+ 2 232.0757 -1.39
232.1118 C17H14N+ 2 232.1121 -1.22
233.0836 C16H11NO+ 2 233.0835 0.15
234.0549 C15H8NO2+ 2 234.055 -0.05
234.0913 C16H12NO+ 2 234.0913 -0.02
234.1276 C17H16N+ 2 234.1277 -0.65
235.0633 C15H9NO2+ 2 235.0628 2.18
235.0991 C16H13NO+ 2 235.0992 -0.32
235.1353 C17H17N+ 2 235.1356 -0.88
236.0708 C15H10NO2+ 2 236.0706 0.96
236.107 C16H14NO+ 2 236.107 0.02
236.1433 C17H18N+ 2 236.1434 -0.46
237.0783 C15H11NO2+ 2 237.0784 -0.56
238.0861 C15H12NO2+ 2 238.0863 -0.66
238.159 C17H20N+ 2 238.159 -0.29
239.0936 C15H13NO2+ 2 239.0941 -1.91
244.1114 C18H14N+ 2 244.1121 -2.59
245.1208 C18H15N+ 2 245.1199 3.54
246.0922 C17H12NO+ 2 246.0913 3.52
246.1277 C18H16N+ 2 246.1277 0.02
247.0629 C16H9NO2+ 2 247.0628 0.54
247.0992 C17H13NO+ 2 247.0992 0.13
247.1346 C18H17N+ 2 247.1356 -3.79
248.0705 C16H10NO2+ 2 248.0706 -0.43
248.1069 C17H14NO+ 2 248.107 -0.52
248.1429 C18H18N+ 2 248.1434 -1.79
249.0785 C16H11NO2+ 2 249.0784 0.27
249.1145 C17H15NO+ 2 249.1148 -1.23
250.0861 C16H12NO2+ 2 250.0863 -0.5
251.0939 C16H13NO2+ 2 251.0941 -0.6
252.0652 C15H10NO3+ 2 252.0655 -1.15
252.1016 C16H14NO2+ 2 252.1019 -1.12
252.1381 C17H18NO+ 2 252.1383 -0.61
253.0731 C15H11NO3+ 2 253.0733 -1
254.081 C15H12NO3+ 2 254.0812 -0.5
260.1072 C18H14NO+ 2 260.107 0.85
260.1442 C19H18N+ 2 260.1434 3.17
261.0782 C17H11NO2+ 2 261.0784 -0.91
261.1143 C18H15NO+ 2 261.1148 -1.88
262.0871 C17H12NO2+ 2 262.0863 3.13
262.1226 C18H16NO+ 2 262.1226 -0.28
263.0581 C16H9NO3+ 2 263.0577 1.37
263.0939 C17H13NO2+ 2 263.0941 -0.86
264.0658 C16H10NO3+ 2 264.0655 1.1
264.1021 C17H14NO2+ 2 264.1019 0.6
264.138 C18H18NO+ 2 264.1383 -0.93
265.0735 C16H11NO3+ 2 265.0733 0.48
265.1091 C17H15NO2+ 2 265.1097 -2.43
265.1453 C18H19NO+ 2 265.1461 -3.04
266.0811 C16H12NO3+ 2 266.0812 -0.13
266.1166 C17H16NO2+ 2 266.1176 -3.61
266.1537 C18H20NO+ 2 266.1539 -0.89
267.0885 C16H13NO3+ 2 267.089 -1.77
274.0859 C18H12NO2+ 2 274.0863 -1.25
274.1225 C19H16NO+ 2 274.1226 -0.5
275.0936 C18H13NO2+ 2 275.0941 -1.62
275.1307 C19H17NO+ 2 275.1305 0.68
276.0656 C17H10NO3+ 2 276.0655 0.15
276.1015 C18H14NO2+ 2 276.1019 -1.32
276.1377 C19H18NO+ 2 276.1383 -2.12
277.0732 C17H11NO3+ 2 277.0733 -0.44
277.1092 C18H15NO2+ 2 277.1097 -2.01
278.0809 C17H12NO3+ 2 278.0812 -0.91
278.1177 C18H16NO2+ 2 278.1176 0.37
278.153 C19H20NO+ 2 278.1539 -3.28
280.0965 C17H14NO3+ 2 280.0968 -1.09
280.1328 C18H18NO2+ 2 280.1332 -1.34
281.0683 C16H11NO4+ 2 281.0683 0.21
282.1482 C18H20NO2+ 2 282.1489 -2.16
290.0814 C18H12NO3+ 2 290.0812 0.78
290.1176 C19H16NO2+ 2 290.1176 0.12
290.1535 C20H20NO+ 2 290.1539 -1.38
291.0891 C18H13NO3+ 2 291.089 0.43
291.1253 C19H17NO2+ 2 291.1254 -0.23
291.1622 C20H21NO+ 2 291.1618 1.42
292.1331 C19H18NO2+ 2 292.1332 -0.37
293.1409 C19H19NO2+ 2 293.141 -0.41
294.1487 C19H20NO2+ 2 294.1489 -0.54
295.0833 C17H13NO4+ 2 295.0839 -1.97
295.1201 C18H17NO3+ 2 295.1203 -0.55
296.0914 C17H14NO4+ 2 296.0917 -0.97
296.1274 C18H18NO3+ 2 296.1281 -2.34
298.1228 C21H16NO+ 2 298.1226 0.41
304.1694 C21H22NO+ 2 304.1696 -0.51
308.1277 C19H18NO3+ 2 308.1281 -1.28
310.1238 C22H16NO+ 2 310.1226 3.71
310.1434 C19H20NO3+ 2 310.1438 -1.05
318.1493 C21H20NO2+ 2 318.1489 1.55
318.1855 C22H24NO+ 2 318.1852 0.95
319.1197 C20H17NO3+ 2 319.1203 -1.71
320.128 C20H18NO3+ 2 320.1281 -0.5
325.1112 C22H15NO2+ 3 325.1097 4.56
326.1173 C22H16NO2+ 2 326.1176 -0.82
330.1842 C23H24NO+ 2 330.1852 -3.09
336.1592 C21H22NO3+ 2 336.1594 -0.55
338.1176 C23H16NO2+ 2 338.1176 0.26
338.1384 C20H20NO4+ 2 338.1387 -0.85
339.1253 C23H17NO2+ 2 339.1254 -0.31
340.0964 C22H14NO3+ 2 340.0968 -1.12
340.1337 C23H18NO2+ 2 340.1332 1.36
340.1693 C24H22NO+ 2 340.1696 -0.91
346.1811 C23H24NO2+ 3 346.1802 2.73
355.1198 C23H17NO3+ 2 355.1203 -1.38
356.1281 C23H18NO3+ 2 356.1281 0.05
365.1405 C25H19NO2+ 2 365.141 -1.52
368.1279 C24H18NO3+ 2 368.1281 -0.59
368.1648 C25H22NO2+ 2 368.1645 0.72
369.1368 C24H19NO3+ 2 369.1359 2.28
369.1737 C25H23NO2+ 3 369.1723 3.74
370.144 C24H20NO3+ 2 370.1438 0.75
370.1798 C25H24NO2+ 2 370.1802 -1
380.1657 C26H22NO2+ 3 380.1645 3.04
382.1431 C25H20NO3+ 2 382.1438 -1.81
382.1795 C26H24NO2+ 2 382.1802 -1.75
384.1592 C25H22NO3+ 2 384.1594 -0.51
396.1594 C26H22NO3+ 2 396.1594 -0.1
398.1748 C26H24NO3+ 2 398.1751 -0.7
400.1916 C26H26NO3+ 2 400.1907 2.14
407.1874 C28H25NO2+ 2 407.188 -1.51
410.1391 C26H20NO4+ 2 410.1387 0.98
410.1747 C27H24NO3+ 2 410.1751 -0.97
411.1829 C27H25NO3+ 2 411.1829 -0.11
412.191 C27H26NO3+ 2 412.1907 0.6
414.2067 C27H28NO3+ 2 414.2064 0.91
424.19 C28H26NO3+ 2 424.1907 -1.64
426.2053 C28H28NO3+ 2 426.2064 -2.41
440.2208 C29H30NO3+ 2 440.222 -2.87
441.2286 C29H31NO3+ 2 441.2298 -2.76
456.1801 C28H26NO5+ 1 456.1805 -0.97
458.1959 C28H28NO5+ 1 458.1962 -0.56
468.2166 C30H30NO4+ 2 468.2169 -0.71
PK$NUM_PEAK: 283
PK$PEAK: m/z int. rel.int.
51.0231 3816.1 1
53.0022 9682.3 2
55.0542 4268.1 1
57.0699 26734.5 7
65.0385 23914.4 6
69.0334 16664.2 4
77.0385 7221.3 1
79.0542 8023 2
80.0492 9201.8 2
91.0542 90655.2 24
93.0335 5414.9 1
93.0699 12096.4 3
94.0647 4967.3 1
95.0127 6772.2 1
95.0491 13065.6 3
103.0542 39198 10
104.0493 36616.8 9
105.0698 6657.6 1
106.065 11231.8 3
107.0494 8789.8 2
109.0286 4340 1
109.0649 8926.7 2
111.0442 15787.8 4
115.0539 19621.1 5
116.0493 7229.2 1
116.0622 6970.3 1
117.0573 30783.4 8
117.0699 21189.8 5
118.065 41841.9 11
119.0491 4251.1 1
119.0856 21403.2 5
121.0284 68252.1 18
121.0647 297617.8 81
122.0362 100843.9 27
123.044 6740 1
126.0466 4528.2 1
128.0495 9049.1 2
128.062 30434.1 8
129.0572 177337.5 48
129.0696 38643.2 10
130.0651 1017453.8 277
131.049 7730.7 2
131.0729 58647.2 16
131.0855 10427.2 2
132.0442 20352.1 5
132.057 5895.1 1
132.0807 5233.6 1
133.0521 21651.9 5
134.0598 29063.8 7
134.0726 15571.6 4
135.044 180262.9 49
135.0804 18006.7 4
137.0603 7163.5 1
139.0389 12020.7 3
141.07 5451.5 1
142.0652 6287.9 1
143.0729 100600.8 27
143.0855 5758.2 1
144.0569 255895.9 69
144.0806 37893.2 10
145.0525 4513.8 1
145.0647 17185.6 4
145.0887 4292.6 1
146.06 386145.4 105
147.0441 15129.7 4
147.0803 75645.5 20
148.0756 12946.6 3
149.0233 723917.9 197
149.096 120786.1 32
151.0389 7946.7 2
152.0617 19056 5
153.0698 50564 13
154.0652 16095.9 4
155.0728 79984 21
156.0445 19396.3 5
156.0808 187422.8 51
157.0885 215447.4 58
159.0804 464933.8 126
160.0754 9775.9 2
160.1119 49321.4 13
161.0597 7422.4 2
161.0834 15566.7 4
162.0674 66016.7 18
162.0913 8715.3 2
165.0698 46437.2 12
165.0909 17278.4 4
166.0653 10930.3 2
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//
