ACCESSION: MSBNK-LCSB-LU031102
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 9740
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9738
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 18.582 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 22411592
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$SPLASH: splash10-003l-0779150000-121944262b2253d670d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0647 C8H9O+ 1 121.0648 -1.01
  122.036 C7H6O2+ 1 122.0362 -1.71
  130.065 C9H8N+ 1 130.0651 -0.82
  144.057 C10H8O+ 1 144.057 0.09
  146.06 C9H8NO+ 1 146.06 -0.38
  149.0232 C8H5O3+ 1 149.0233 -0.52
  149.0962 C10H13O+ 1 149.0961 0.69
  159.0802 C11H11O+ 1 159.0804 -1.68
  162.0674 C10H10O2+ 1 162.0675 -0.88
  170.096 C12H12N+ 2 170.0964 -2.23
  172.112 C12H14N+ 1 172.1121 -0.57
  174.0549 C10H8NO2+ 2 174.055 -0.52
  175.0754 C11H11O2+ 1 175.0754 0.27
  177.0909 C11H13O2+ 1 177.091 -0.73
  188.1067 C12H14NO+ 2 188.107 -1.42
  194.0963 C14H12N+ 2 194.0964 -0.89
  210.0917 C14H12NO+ 2 210.0913 1.92
  216.1015 C13H14NO2+ 2 216.1019 -1.97
  222.0912 C15H12NO+ 2 222.0913 -0.86
  224.1432 C16H18N+ 2 224.1434 -0.77
  236.1432 C17H18N+ 2 236.1434 -0.66
  237.0789 C15H11NO2+ 2 237.0784 1.89
  238.086 C15H12NO2+ 2 238.0863 -0.92
  248.0699 C16H10NO2+ 2 248.0706 -2.82
  250.086 C16H12NO2+ 2 250.0863 -0.93
  251.0938 C16H13NO2+ 2 251.0941 -1.27
  252.1014 C16H14NO2+ 2 252.1019 -2.03
  252.1382 C17H18NO+ 2 252.1383 -0.43
  262.1231 C18H16NO+ 2 262.1226 1.7
  263.094 C17H13NO2+ 2 263.0941 -0.4
  264.138 C18H18NO+ 2 264.1383 -0.93
  266.0812 C16H12NO3+ 2 266.0812 0.1
  266.1533 C18H20NO+ 2 266.1539 -2.49
  278.0806 C17H12NO3+ 2 278.0812 -2.01
  280.133 C18H18NO2+ 2 280.1332 -0.9
  282.1485 C18H20NO2+ 2 282.1489 -1.3
  290.1171 C19H16NO2+ 2 290.1176 -1.67
  292.1331 C19H18NO2+ 2 292.1332 -0.47
  293.1416 C19H19NO2+ 2 293.141 1.78
  294.1486 C19H20NO2+ 2 294.1489 -0.86
  295.0837 C17H13NO4+ 2 295.0839 -0.62
  296.0914 C17H14NO4+ 2 296.0917 -1.28
  308.1276 C19H18NO3+ 2 308.1281 -1.58
  310.1436 C19H20NO3+ 2 310.1438 -0.46
  320.1279 C20H18NO3+ 2 320.1281 -0.6
  337.13 C20H19NO4+ 2 337.1309 -2.54
  338.1384 C20H20NO4+ 2 338.1387 -0.76
  340.1534 C20H22NO4+ 2 340.1543 -2.89
  346.1805 C23H24NO2+ 2 346.1802 0.97
  348.1958 C23H26NO2+ 2 348.1958 0.11
  352.154 C21H22NO4+ 2 352.1543 -0.92
  374.1748 C24H24NO3+ 2 374.1751 -0.69
  392.1849 C24H26NO4+ 2 392.1856 -1.82
  414.2076 C27H28NO3+ 2 414.2064 2.9
  440.222 C29H30NO3+ 2 440.222 -0.1
  458.1961 C28H28NO5+ 1 458.1962 -0.22
  468.2171 C30H30NO4+ 2 468.2169 0.34
  478.2018 C31H28NO4+ 2 478.2013 1.14
  486.2276 C30H32NO5+ 1 486.2275 0.12
  489.1779 C28H27NO7+ 1 489.1782 -0.61
  496.2113 C31H30NO5+ 1 496.2118 -1.19
  514.2227 C31H32NO6+ 1 514.2224 0.49
  517.2116 C30H31NO7+ 1 517.2095 3.96
  532.2331 C31H34NO7+ 1 532.233 0.21
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  121.0647 9704.9 1
  122.036 7962.3 1
  130.065 44240 8
  144.057 5653.6 1
  146.06 23697.9 4
  149.0232 69632.8 12
  149.0962 41634.5 7
  159.0802 36928.9 6
  162.0674 10276.9 1
  170.096 6267.9 1
  172.112 204595 37
  174.0549 15342.5 2
  175.0754 12294.5 2
  177.0909 5386642 999
  188.1067 92051.4 17
  194.0963 30653.4 5
  210.0917 5457.7 1
  216.1015 23255.4 4
  222.0912 187257.4 34
  224.1432 30768.7 5
  236.1432 47493.1 8
  237.0789 5971 1
  238.086 17918.5 3
  248.0699 6299.7 1
  250.086 524878.4 97
  251.0938 28978.9 5
  252.1014 18290.2 3
  252.1382 16541 3
  262.1231 6265.9 1
  263.094 5543 1
  264.138 338597.9 62
  266.0812 12299.8 2
  266.1533 8897.4 1
  278.0806 5406.8 1
  280.133 9818.4 1
  282.1485 6435.5 1
  290.1171 6791 1
  292.1331 1345912.4 249
  293.1416 29183.2 5
  294.1486 3229397.5 598
  295.0837 6114.5 1
  296.0914 15482.7 2
  308.1276 25212 4
  310.1436 118958 22
  320.1279 1680276.2 311
  337.13 8331.6 1
  338.1384 5043812 935
  340.1534 14049.2 2
  346.1805 7381 1
  348.1958 10166.1 1
  352.154 23437.3 4
  374.1748 5492.6 1
  392.1849 40644.1 7
  414.2076 6307.7 1
  440.222 8882.3 1
  458.1961 53424.1 9
  468.2171 72945.4 13
  478.2018 8839.9 1
  486.2276 642607.3 119
  489.1779 6834.6 1
  496.2113 83212.7 15
  514.2227 497161.5 92
  517.2116 6770.6 1
  532.2331 3910507.8 725
//