ACCESSION: MSBNK-LCSB-LU031103
RECORD_TITLE: MK-547; 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 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 9775
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9772
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 20118237.5
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: splash10-006x-0492000000-a752826167b487a75934
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0698 C4H9+ 1 57.0699 -0.53
69.0334 C4H5O+ 1 69.0335 -0.94
91.0542 C7H7+ 1 91.0542 -0.67
115.0541 C9H7+ 1 115.0542 -0.96
118.0649 C8H8N+ 1 118.0651 -1.58
121.0283 C7H5O2+ 1 121.0284 -0.56
121.0647 C8H9O+ 1 121.0648 -0.44
122.0362 C7H6O2+ 1 122.0362 -0.15
129.0697 C10H9+ 1 129.0699 -1.22
130.0651 C9H8N+ 1 130.0651 0.12
131.0732 C9H9N+ 1 131.073 1.66
131.0856 C10H11+ 1 131.0855 0.82
132.0445 C8H6NO+ 1 132.0444 0.46
133.0521 C8H7NO+ 1 133.0522 -0.78
134.0725 C9H10O+ 1 134.0726 -1.12
135.0439 C8H7O2+ 1 135.0441 -0.79
135.0803 C9H11O+ 1 135.0804 -0.74
143.0729 C10H9N+ 1 143.073 -0.39
144.057 C10H8O+ 1 144.057 0.09
144.0806 C10H10N+ 1 144.0808 -1.43
145.0649 C10H9O+ 1 145.0648 0.85
146.06 C9H8NO+ 1 146.06 -0.38
147.0805 C10H11O+ 1 147.0804 0.14
149.0233 C8H5O3+ 1 149.0233 -0.01
149.0961 C10H13O+ 1 149.0961 -0.23
151.0389 C8H7O3+ 1 151.039 -0.28
152.0617 C12H8+ 1 152.0621 -2.25
153.0697 C12H9+ 1 153.0699 -1.02
155.0729 C11H9N+ 1 155.073 -0.46
156.0443 C10H6NO+ 1 156.0444 -0.77
156.0807 C11H10N+ 1 156.0808 -0.53
157.0886 C11H11N+ 1 157.0886 0.07
159.0804 C11H11O+ 1 159.0804 -0.24
160.0755 C10H10NO+ 1 160.0757 -1.25
160.1123 C11H14N+ 1 160.1121 1.37
162.0672 C10H10O2+ 1 162.0675 -2.2
165.0697 C13H9+ 1 165.0699 -1.11
165.0913 C10H13O2+ 1 165.091 1.5
170.0964 C12H12N+ 1 170.0964 -0.08
171.1042 C12H13N+ 1 171.1043 -0.24
172.112 C12H14N+ 1 172.1121 -0.57
173.1202 C12H15N+ 1 173.1199 1.56
174.0549 C10H8NO2+ 1 174.055 -0.08
175.0752 C11H11O2+ 1 175.0754 -1.13
177.0909 C11H13O2+ 1 177.091 -0.47
178.1228 C11H16NO+ 1 178.1226 0.63
180.0808 C13H10N+ 1 180.0808 0.34
181.0646 C13H9O+ 1 181.0648 -0.96
182.0969 C13H12N+ 1 182.0964 2.55
188.107 C12H14NO+ 2 188.107 -0.2
190.0655 C14H8N+ 1 190.0651 2.12
192.0812 C14H10N+ 1 192.0808 2.46
193.0882 C14H11N+ 2 193.0886 -1.95
194.0964 C14H12N+ 2 194.0964 -0.03
196.0758 C13H10NO+ 2 196.0757 0.45
198.0912 C13H12NO+ 2 198.0913 -0.58
206.0598 C14H8NO+ 2 206.06 -0.96
206.0965 C15H12N+ 2 206.0964 0.48
207.0679 C14H9NO+ 2 207.0679 0.03
207.1043 C15H13N+ 2 207.1043 0.28
208.0755 C14H10NO+ 2 208.0757 -0.97
208.1119 C15H14N+ 2 208.1121 -0.79
209.0834 C14H11NO+ 2 209.0835 -0.36
210.0913 C14H12NO+ 2 210.0913 0.03
211.0758 C14H11O2+ 1 211.0754 2.04
216.1019 C13H14NO2+ 2 216.1019 0.08
220.0756 C15H10NO+ 2 220.0757 -0.36
221.0825 C15H11NO+ 2 221.0835 -4.75
222.0913 C15H12NO+ 2 222.0913 -0.31
223.0989 C15H13NO+ 2 223.0992 -1.1
224.0703 C14H10NO2+ 2 224.0706 -1.17
224.1434 C16H18N+ 2 224.1434 -0.09
233.0848 C16H11NO+ 1 233.0835 5.71
234.0543 C15H8NO2+ 2 234.055 -2.59
234.0913 C16H12NO+ 2 234.0913 -0.15
234.1279 C17H16N+ 2 234.1277 0.66
235.0991 C16H13NO+ 2 235.0992 -0.26
236.1071 C16H14NO+ 2 236.107 0.67
236.1433 C17H18N+ 2 236.1434 -0.27
237.0786 C15H11NO2+ 2 237.0784 0.66
238.0862 C15H12NO2+ 2 238.0863 -0.34
238.1592 C17H20N+ 2 238.159 0.68
239.0933 C15H13NO2+ 2 239.0941 -3.45
248.0705 C16H10NO2+ 2 248.0706 -0.24
249.0787 C16H11NO2+ 2 249.0784 1.19
249.1144 C17H15NO+ 2 249.1148 -1.85
250.0862 C16H12NO2+ 2 250.0863 -0.38
251.094 C16H13NO2+ 2 251.0941 -0.42
252.1018 C16H14NO2+ 2 252.1019 -0.33
252.1382 C17H18NO+ 2 252.1383 -0.55
253.0732 C15H11NO3+ 2 253.0733 -0.7
254.081 C15H12NO3+ 2 254.0812 -0.5
261.0785 C17H11NO2+ 2 261.0784 0.26
261.1143 C18H15NO+ 2 261.1148 -1.99
262.1226 C18H16NO+ 2 262.1226 -0.05
263.0572 C16H9NO3+ 2 263.0577 -1.99
263.0938 C17H13NO2+ 2 263.0941 -0.98
263.1294 C18H17NO+ 2 263.1305 -3.91
264.1037 C17H14NO2+ 1 264.1019 6.61
264.1382 C18H18NO+ 2 264.1383 -0.47
265.073 C16H11NO3+ 2 265.0733 -1.48
265.1088 C17H15NO2+ 2 265.1097 -3.7
266.0813 C16H12NO3+ 2 266.0812 0.32
266.1177 C17H16NO2+ 2 266.1176 0.64
266.1538 C18H20NO+ 2 266.1539 -0.43
267.0878 C16H13NO3+ 2 267.089 -4.4
276.0658 C17H10NO3+ 2 276.0655 1.15
276.1016 C18H14NO2+ 2 276.1019 -1.1
276.1383 C19H18NO+ 2 276.1383 -0.02
277.0733 C17H11NO3+ 2 277.0733 -0.11
277.1084 C18H15NO2+ 2 277.1097 -4.76
278.081 C17H12NO3+ 2 278.0812 -0.69
278.1178 C18H16NO2+ 2 278.1176 0.92
280.133 C18H18NO2+ 2 280.1332 -0.9
281.0684 C16H11NO4+ 2 281.0683 0.53
282.1483 C18H20NO2+ 2 282.1489 -2.05
290.1176 C19H16NO2+ 2 290.1176 0.02
290.1542 C20H20NO+ 2 290.1539 0.93
291.0882 C18H13NO3+ 2 291.089 -2.82
291.1613 C20H21NO+ 2 291.1618 -1.73
292.1332 C19H18NO2+ 2 292.1332 -0.06
293.141 C19H19NO2+ 2 293.141 0.01
294.1487 C19H20NO2+ 2 294.1489 -0.54
295.0831 C17H13NO4+ 2 295.0839 -2.59
295.1209 C18H17NO3+ 2 295.1203 2.04
296.0915 C17H14NO4+ 2 296.0917 -0.86
296.1283 C18H18NO3+ 2 296.1281 0.55
304.1695 C21H22NO+ 2 304.1696 -0.41
308.1272 C19H18NO3+ 2 308.1281 -3.07
310.1436 C19H20NO3+ 2 310.1438 -0.56
318.1499 C21H20NO2+ 2 318.1489 3.37
318.1849 C22H24NO+ 2 318.1852 -1.16
319.1197 C20H17NO3+ 2 319.1203 -1.81
320.1281 C20H18NO3+ 2 320.1281 -0.22
330.1854 C23H24NO+ 2 330.1852 0.51
336.1595 C21H22NO3+ 2 336.1594 0.18
337.1309 C20H19NO4+ 2 337.1309 0.26
338.1386 C20H20NO4+ 2 338.1387 -0.31
340.1543 C20H22NO4+ 2 340.1543 -0.02
346.1807 C23H24NO2+ 2 346.1802 1.5
348.1957 C23H26NO2+ 2 348.1958 -0.24
352.1547 C21H22NO4+ 2 352.1543 0.99
369.1365 C24H19NO3+ 2 369.1359 1.61
370.1434 C24H20NO3+ 2 370.1438 -0.98
374.1738 C24H24NO3+ 2 374.1751 -3.38
382.1803 C26H24NO2+ 3 382.1802 0.4
392.1848 C24H26NO4+ 2 392.1856 -2.13
396.1582 C26H22NO3+ 2 396.1594 -3.19
398.1754 C26H24NO3+ 2 398.1751 0.75
400.1912 C26H26NO3+ 2 400.1907 1.3
407.1912 C28H25NO2+ 3 407.188 7.78
410.1745 C27H24NO3+ 2 410.1751 -1.49
411.1828 C27H25NO3+ 2 411.1829 -0.18
412.1913 C27H26NO3+ 2 412.1907 1.34
414.2059 C27H28NO3+ 2 414.2064 -1.16
424.1897 C28H26NO3+ 2 424.1907 -2.36
426.2071 C28H28NO3+ 2 426.2064 1.74
440.2219 C29H30NO3+ 2 440.222 -0.38
441.2292 C29H31NO3+ 2 441.2298 -1.37
456.1814 C28H26NO5+ 1 456.1805 1.9
458.1961 C28H28NO5+ 1 458.1962 -0.16
468.2173 C30H30NO4+ 2 468.2169 0.86
478.2018 C31H28NO4+ 2 478.2013 1.02
486.2276 C30H32NO5+ 1 486.2275 0.31
496.2123 C31H30NO5+ 1 496.2118 0.9
514.2223 C31H32NO6+ 1 514.2224 -0.23
532.2321 C31H34NO7+ 1 532.233 -1.62
PK$NUM_PEAK: 167
PK$PEAK: m/z int. rel.int.
57.0698 13452.5 3
69.0334 8248.6 2
91.0542 11248.4 2
115.0541 4117.1 1
118.0649 4623.1 1
121.0283 20164 5
121.0647 125067.2 31
122.0362 46370.1 11
129.0697 7926.3 1
130.0651 411820.8 102
131.0732 8558.6 2
131.0856 4991.5 1
132.0445 12319.3 3
133.0521 8251.4 2
134.0725 5534.7 1
135.0439 50973.6 12
135.0803 8671 2
143.0729 29365.1 7
144.057 64829.5 16
144.0806 6395.2 1
145.0649 6531.3 1
146.06 248008.3 61
147.0805 29062.4 7
149.0233 526613.2 131
149.0961 75469 18
151.0389 10078.7 2
152.0617 4869.3 1
153.0697 11239.2 2
155.0729 13294 3
156.0443 7901.9 1
156.0807 10422.3 2
157.0886 74959.7 18
159.0804 317959.4 79
160.0755 6126.4 1
160.1123 25489.6 6
162.0672 25950.6 6
165.0697 5344.3 1
165.0913 6170.9 1
170.0964 86758.5 21
171.1042 7309.1 1
172.112 588070 146
173.1202 12875.7 3
174.0549 118532.2 29
175.0752 65045 16
177.0909 2501550.8 623
178.1228 5678.7 1
180.0808 46306.9 11
181.0646 13212.5 3
182.0969 6386.3 1
188.107 165260.8 41
190.0655 4074.6 1
192.0812 7693.4 1
193.0882 42934.9 10
194.0964 569732.2 141
196.0758 15988 3
198.0912 38337.1 9
206.0598 8740.6 2
206.0965 11066 2
207.0679 12168.3 3
207.1043 10273.1 2
208.0755 97062.7 24
208.1119 10395.2 2
209.0834 7942.9 1
210.0913 42556.8 10
211.0758 5021.6 1
216.1019 19919.4 4
220.0756 28651.7 7
221.0825 40430.3 10
222.0913 1105444.1 275
223.0989 36332.8 9
224.0703 8342.3 2
224.1434 138031.8 34
233.0848 4665.7 1
234.0543 9026.1 2
234.0913 12377.9 3
234.1279 21237.1 5
235.0991 63421.1 15
236.1071 25587.6 6
236.1433 422696.4 105
237.0786 111291.8 27
238.0862 174838.3 43
238.1592 22128.1 5
239.0933 4191.4 1
248.0705 105423.1 26
249.0787 18076.4 4
249.1144 16635.8 4
250.0862 2397314.5 597
251.094 494732.5 123
252.1018 157986.8 39
252.1382 78908.6 19
253.0732 65337.3 16
254.081 8108.5 2
261.0785 6551.3 1
261.1143 4592.8 1
262.1226 124169.1 30
263.0572 26002.7 6
263.0938 75332 18
263.1294 8711.2 2
264.1037 47332.4 11
264.1382 738602.1 183
265.073 4699.6 1
265.1088 19823.9 4
266.0813 52572.7 13
266.1177 10109.1 2
266.1538 93824.4 23
267.0878 7807.2 1
276.0658 9297 2
276.1016 8721 2
276.1383 8079.8 2
277.0733 148501.6 36
277.1084 20366.9 5
278.081 32974.5 8
278.1178 5798.9 1
280.133 43051.4 10
281.0684 53787.4 13
282.1483 36218.4 9
290.1176 71900.9 17
290.1542 9887.7 2
291.0882 6885.3 1
291.1613 4906.6 1
292.1332 1353258.2 337
293.141 202256.2 50
294.1487 4010582.2 999
295.0831 19211.6 4
295.1209 6390 1
296.0915 57529.6 14
296.1283 26659 6
304.1695 11144.2 2
308.1272 31928.9 7
310.1436 253197.3 63
318.1499 4725.1 1
318.1849 19148.4 4
319.1197 7910.7 1
320.1281 1817289.9 452
330.1854 7778 1
336.1595 6462.9 1
337.1309 22004.9 5
338.1386 1422093.4 354
340.1543 10534.8 2
346.1807 31481.2 7
348.1957 13747.3 3
352.1547 8962.9 2
369.1365 6231.7 1
370.1434 9878.1 2
374.1738 5577.9 1
382.1803 9755.9 2
392.1848 19322.7 4
396.1582 5133.4 1
398.1754 14554.1 3
400.1912 6162 1
407.1912 4183.4 1
410.1745 7664.6 1
411.1828 9512.2 2
412.1913 46862.6 11
414.2059 31461.6 7
424.1897 7053.3 1
426.2071 16693.8 4
440.2219 58519.5 14
441.2292 23481.9 5
456.1814 12098.3 3
458.1961 139366.7 34
468.2173 119906.6 29
478.2018 10055.8 2
486.2276 144245.1 35
496.2123 9546.5 2
514.2223 18265.9 4
532.2321 9384 2
//
