ACCESSION: MSBNK-LCSB-LU031152
RECORD_TITLE: MK-547; LC-ESI-QFT; MS2; CE: 30; 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 5265
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5263
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 18.559 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 112.9856
MS$FOCUSED_ION: PRECURSOR_M/Z 530.2184
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9574195.054688
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: splash10-0fri-0000910000-2951b514e89fbf74acef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0295 C3H5O2- 1 73.0295 -0.05
91.0189 C6H3O- 1 91.0189 -0.61
93.0346 C6H5O- 1 93.0346 0.26
107.0504 C7H7O- 1 107.0502 1.38
109.0294 C6H5O2- 1 109.0295 -0.88
121.0294 C7H5O2- 1 121.0295 -1.24
147.0449 C9H7O2- 1 147.0452 -1.46
147.0817 C10H11O- 1 147.0815 0.76
150.0922 C9H12NO- 1 150.0924 -1.31
173.0607 C11H9O2- 1 173.0608 -0.5
174.0687 C11H10O2- 1 174.0686 0.4
193.087 C11H13O3- 2 193.087 -0.16
238.1237 C16H16NO- 2 238.1237 0.04
240.0668 C14H10NO3- 2 240.0666 0.63
240.1391 C16H18NO- 2 240.1394 -1.35
250.1242 C17H16NO- 2 250.1237 1.89
254.1188 C16H16NO2- 2 254.1187 0.73
263.1314 C18H17NO- 2 263.1316 -0.53
264.1394 C18H18NO- 2 264.1394 0.12
266.1188 C17H16NO2- 2 266.1187 0.51
266.1548 C18H20NO- 2 266.155 -1.01
268.1343 C17H18NO2- 2 268.1343 0.07
279.1631 C19H21NO- 2 279.1629 0.84
284.1291 C17H18NO3- 2 284.1292 -0.31
292.1344 C19H18NO2- 2 292.1343 0.46
294.1498 C19H20NO2- 2 294.15 -0.46
304.1338 C20H18NO2- 2 304.1343 -1.57
318.1506 C21H20NO2- 2 318.15 2.05
320.2019 C22H26NO- 2 320.202 -0.26
331.1579 C22H21NO2- 2 331.1578 0.28
364.1345 C25H18NO2- 2 364.1343 0.63
370.1822 C25H24NO2- 3 370.1813 2.56
378.1134 C25H16NO3- 2 378.1136 -0.31
380.2016 C27H26NO- 2 380.202 -0.9
382.2183 C27H28NO- 3 382.2176 1.76
384.1606 C25H22NO3- 2 384.1605 0.3
384.2334 C27H30NO- 2 384.2333 0.25
385.1693 C25H23NO3- 2 385.1683 2.49
392.1295 C26H18NO3- 2 392.1292 0.82
393.1371 C26H19NO3- 2 393.137 0.16
394.1809 C27H24NO2- 2 394.1813 -0.9
396.1596 C26H22NO3- 2 396.1605 -2.24
396.1964 C27H26NO2- 2 396.1969 -1.18
397.2045 C27H27NO2- 2 397.2047 -0.6
398.1816 C26H24NO3- 1 398.1762 13.73
398.2126 C27H28NO2- 3 398.2126 0.14
399.1843 C26H25NO3- 2 399.184 0.82
399.2199 C27H29NO2- 2 399.2204 -1.19
405.1764 C28H23NO2- 3 405.1734 7.23
407.1883 C28H25NO2- 2 407.1891 -2.01
408.1979 C28H26NO2- 3 408.1969 2.45
409.2051 C28H27NO2- 3 409.2047 0.85
410.1436 C26H20NO4- 1 410.1398 9.42
410.1759 C27H24NO3- 2 410.1762 -0.58
410.2126 C28H28NO2- 3 410.2126 0.15
412.1921 C27H26NO3- 2 412.1918 0.77
412.2278 C28H30NO2- 2 412.2282 -0.87
413.2353 C28H31NO2- 1 413.236 -1.79
414.2097 C27H28NO3- 2 414.2075 5.28
414.2435 C28H32NO2- 1 414.2439 -0.78
420.1968 C29H26NO2- 3 420.1969 -0.22
423.1503 C27H21NO4- 2 423.1476 6.29
423.1836 C28H25NO3- 2 423.184 -0.87
424.1912 C28H26NO3- 2 424.1918 -1.47
425.1996 C28H27NO3- 2 425.1996 0.01
426.2064 C28H28NO3- 2 426.2075 -2.52
427.2151 C28H29NO3- 2 427.2153 -0.54
434.1753 C29H24NO3- 2 434.1762 -2
435.1835 C29H25NO3- 2 435.184 -1.11
436.1927 C29H26NO3- 2 436.1918 2.01
438.171 C28H24NO4- 2 438.1711 -0.13
438.2071 C29H28NO3- 2 438.2075 -0.77
439.2152 C29H29NO3- 2 439.2153 -0.1
440.2231 C29H30NO3- 2 440.2231 0.01
442.2388 C29H32NO3- 1 442.2388 0.02
450.2075 C30H28NO3- 2 450.2075 0.07
452.187 C29H26NO4- 2 452.1867 0.58
453.1946 C29H27NO4- 2 453.1946 0.01
456.2181 C29H30NO4- 2 456.218 0.2
468.2178 C30H30NO4- 2 468.218 -0.52
484.213 C30H30NO5- 1 484.2129 0.06
486.2284 C30H32NO5- 1 486.2286 -0.3
512.2075 C31H30NO6- 1 512.2079 -0.72
530.2184 C31H32NO7- 1 530.2184 -0.11
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
73.0295 13144.1 10
91.0189 3291.6 2
93.0346 8931.4 6
107.0504 4984.4 3
109.0294 8628.9 6
121.0294 7341.5 5
147.0449 2863.4 2
147.0817 7736.6 5
150.0922 10621.1 8
173.0607 20100 15
174.0687 3999.2 3
193.087 18218.7 14
238.1237 21449.3 16
240.0668 7124.4 5
240.1391 16744.4 12
250.1242 6931.9 5
254.1188 3099.4 2
263.1314 3401.6 2
264.1394 19684.3 15
266.1188 17212.6 13
266.1548 9535.7 7
268.1343 24429.7 18
279.1631 15580.2 12
284.1291 15579 12
292.1344 21390.1 16
294.1498 15463.9 11
304.1338 2968.4 2
318.1506 3870.5 2
320.2019 3323.9 2
331.1579 3751.3 2
364.1345 8455.1 6
370.1822 5458.6 4
378.1134 52958.6 40
380.2016 4133.2 3
382.2183 6966.4 5
384.1606 44227.3 34
384.2334 6258.2 4
385.1693 11969.4 9
392.1295 6986 5
393.1371 34739.2 26
394.1809 4242.2 3
396.1596 4083 3
396.1964 5819.7 4
397.2045 21541 16
398.1816 2912.3 2
398.2126 9502.6 7
399.1843 4804.5 3
399.2199 16040.3 12
405.1764 2849.6 2
407.1883 11814.2 9
408.1979 7307.6 5
409.2051 17358.3 13
410.1436 3563.8 2
410.1759 8565.6 6
410.2126 18334.6 14
412.1921 8069.3 6
412.2278 73683.1 57
413.2353 31204.8 24
414.2097 9085.9 7
414.2435 96638.4 74
420.1968 97010.8 75
423.1503 4115.7 3
423.1836 12841.6 9
424.1912 16531.8 12
425.1996 54669.8 42
426.2064 32122.1 24
427.2151 568560.1 439
434.1753 25046.9 19
435.1835 56727.7 43
436.1927 5295.6 4
438.171 21425.6 16
438.2071 72344.8 55
439.2152 63929.6 49
440.2231 93718.6 72
442.2388 109845.5 84
450.2075 111163.2 86
452.187 32609.6 25
453.1946 829393.5 641
456.2181 175442.2 135
468.2178 780182.9 603
484.213 109103.9 84
486.2284 1291141.2 999
512.2075 446855.6 345
530.2184 607245.4 469
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