ACCESSION: MSBNK-LCSB-LU031156
RECORD_TITLE: MK-547; LC-ESI-QFT; MS2; CE: 90; 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 5169
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5165
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 7935281.022461
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$SPLASH: splash10-00r6-9530000000-58def1b9f443793ce3a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0033 C4HO- 1 65.0033 0.16
  65.0397 C5H5- 1 65.0397 -0.33
  91.019 C6H3O- 1 91.0189 0.23
  93.0346 C6H5O- 1 93.0346 0.26
  107.0501 C7H7O- 1 107.0502 -0.9
  108.0216 C6H4O2- 1 108.0217 -0.78
  119.0502 C8H7O- 1 119.0502 -0.56
  121.0293 C7H5O2- 1 121.0295 -1.49
  131.0506 C9H7O- 1 131.0502 2.72
  133.0659 C9H9O- 1 133.0659 0.43
  135.0816 C9H11O- 1 135.0815 0.59
  145.0295 C9H5O2- 1 145.0295 0.06
  158.0374 C10H6O2- 1 158.0373 0.16
  159.0451 C10H7O2- 1 159.0452 -0.3
  161.0608 C10H9O2- 1 161.0608 -0.17
  195.0688 C13H9NO- 2 195.069 -1
  220.0767 C15H10NO- 2 220.0768 -0.33
  221.0849 C15H11NO- 2 221.0846 1.41
  250.1237 C17H16NO- 2 250.1237 -0.12
  263.1314 C18H17NO- 2 263.1316 -0.53
  288.14 C20H18NO- 2 288.1394 2.21
  326.1548 C23H20NO- 2 326.155 -0.58
  350.119 C24H16NO2- 2 350.1187 1.06
  354.1501 C24H20NO2- 2 354.15 0.39
  366.1494 C25H20NO2- 2 366.15 -1.44
  378.1485 C26H20NO2- 2 378.15 -3.88
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  65.0033 47367.2 575
  65.0397 9311.2 113
  91.019 35116.8 426
  93.0346 82192.3 999
  107.0501 3654.3 44
  108.0216 3834.2 46
  119.0502 16725.7 203
  121.0293 17028.9 206
  131.0506 3924.1 47
  133.0659 9641.3 117
  135.0816 10014.8 121
  145.0295 17010.1 206
  158.0374 4010.2 48
  159.0451 6537.2 79
  161.0608 2886.7 35
  195.0688 2170.6 26
  220.0767 38826.1 471
  221.0849 10352.1 125
  250.1237 4533.9 55
  263.1314 2288.3 27
  288.14 3500.9 42
  326.1548 3122.9 37
  350.119 2126.1 25
  354.1501 6435.5 78
  366.1494 4617.9 56
  378.1485 2449.4 29
//