ACCESSION: MSBNK-LCSB-LU031154
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 5188
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5186
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 18.559 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 1106970.15332
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$SPLASH: splash10-052g-5359200000-344dfefe3c39824ddb7c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0033 C4HO- 1 65.0033 0.51
  91.0189 C6H3O- 1 91.0189 -0.03
  93.0346 C6H5O- 1 93.0346 0.5
  107.0504 C7H7O- 1 107.0502 1.53
  121.0295 C7H5O2- 1 121.0295 0.09
  133.0658 C9H9O- 1 133.0659 -0.95
  135.0814 C9H11O- 1 135.0815 -1.22
  220.0762 C15H10NO- 2 220.0768 -2.82
  221.0845 C15H11NO- 2 221.0846 -0.45
  250.1244 C17H16NO- 2 250.1237 2.5
  263.1315 C18H17NO- 2 263.1316 -0.29
  264.1402 C18H18NO- 2 264.1394 2.89
  274.1255 C19H16NO- 2 274.1237 6.55
  354.1509 C24H20NO2- 3 354.15 2.55
  355.158 C24H21NO2- 2 355.1578 0.61
  356.1656 C24H22NO2- 2 356.1656 0.06
  368.1671 C25H22NO2- 3 368.1656 3.97
  378.154 C26H20NO2- 2 378.15 10.72
  382.1447 C25H20NO3- 2 382.1449 -0.43
  383.153 C25H21NO3- 2 383.1527 0.89
  396.1973 C27H26NO2- 3 396.1969 0.97
  398.2135 C27H28NO2- 3 398.2126 2.44
  406.1803 C28H24NO2- 2 406.1813 -2.44
  408.1609 C27H22NO3- 2 408.1605 0.98
  424.193 C28H26NO3- 2 424.1918 2.85
  434.176 C29H24NO3- 2 434.1762 -0.39
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  65.0033 3586.7 263
  91.0189 9682.7 711
  93.0346 13588.9 999
  107.0504 2572.4 189
  121.0295 6284.5 462
  133.0658 2061 151
  135.0814 4539.4 333
  220.0762 2846.1 209
  221.0845 2801.4 205
  250.1244 4320.9 317
  263.1315 7596.9 558
  264.1402 3985.4 292
  274.1255 2153.6 158
  354.1509 6373.4 468
  355.158 7699.8 566
  356.1656 5663.6 416
  368.1671 3357.4 246
  378.154 2368.3 174
  382.1447 2307 169
  383.153 2548.6 187
  396.1973 7002.4 514
  398.2135 4668.7 343
  406.1803 3876 284
  408.1609 2505.7 184
  424.193 3604 264
  434.176 3569.4 262
//