ACCESSION: MSBNK-LCSB-LU115102
RECORD_TITLE: Candoxatril; 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 1151
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9734
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9733
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Candoxatril
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₉H₄₁NO₇
CH$EXACT_MASS: 515.2883
CH$SMILES: COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(=O)OC1=CC2=C(CCC2)C=C1
CH$IUPAC: InChI=1S/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)/t21-,23-,24+/m0/s1
CH$LINK: CAS 123122-55-4
CH$LINK: CHEBI 3353
CH$LINK: INCHIKEY ZTWZVMIYIIVABD-OEMFJLHTSA-N
CH$LINK: CHEMSPIDER 16736409

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 18.625 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 516.2956
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9908780.25
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$SPLASH: splash10-0569-1986000000-332835216672a55f2971
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0491 C3H7O+ 1 59.0491 0.06
  67.0545 C5H7+ 1 67.0542 3.43
  69.0334 C4H5O+ 1 69.0335 -1.18
  79.0542 C6H7+ 1 79.0542 0.04
  81.0699 C6H9+ 1 81.0699 -0.31
  93.0699 C7H9+ 1 93.0699 0.37
  107.0855 C8H11+ 1 107.0855 -0.24
  109.0648 C7H9O+ 1 109.0648 -0.01
  109.1012 C8H13+ 1 109.1012 0.34
  117.07 C9H9+ 1 117.0699 0.78
  126.0914 C7H12NO+ 1 126.0913 0.28
  127.0754 C7H11O2+ 1 127.0754 0.41
  134.0964 C9H12N+ 1 134.0964 0.12
  135.0804 C9H11O+ 1 135.0804 -0.16
  138.0914 C8H12NO+ 1 138.0913 0.7
  144.102 C7H14NO2+ 1 144.1019 0.43
  147.0803 C10H11O+ 1 147.0804 -1.26
  152.107 C9H14NO+ 1 152.107 0.31
  153.091 C9H13O2+ 1 153.091 0.17
  156.102 C8H14NO2+ 1 156.1019 0.45
  163.0753 C10H11O2+ 1 163.0754 -0.59
  167.1069 C10H15O2+ 1 167.1067 1.42
  179.1069 C11H15O2+ 1 179.1067 1.43
  180.1019 C10H14NO2+ 2 180.1019 0.1
  183.138 C11H19O2+ 1 183.138 0.06
  187.0756 C12H11O2+ 1 187.0754 1.52
  198.1123 C10H16NO3+ 2 198.1125 -1.1
  204.1381 C13H18NO+ 2 204.1383 -0.93
  211.1329 C12H19O3+ 2 211.1329 0.08
  224.1275 C12H18NO3+ 2 224.1281 -2.79
  239.1279 C13H19O4+ 2 239.1278 0.31
  242.1537 C16H20NO+ 2 242.1539 -0.86
  256.1544 C13H22NO4+ 2 256.1543 0.18
  260.1645 C16H22NO2+ 2 260.1645 0.07
  269.1537 C18H21O2+ 1 269.1536 0.17
  270.1486 C17H20NO2+ 2 270.1489 -0.76
  278.1751 C16H24NO3+ 2 278.1751 0.2
  288.1594 C17H22NO3+ 2 288.1594 0.03
  297.1489 C19H21O3+ 2 297.1485 1.33
  306.17 C17H24NO4+ 2 306.17 0.2
  336.2166 C19H30NO4+ 2 336.2169 -1.04
  354.2276 C19H32NO5+ 1 354.2275 0.25
  364.2119 C20H30NO5+ 1 364.2118 0.25
  373.1999 C22H29O5+ 3 373.201 -2.75
  382.2226 C20H32NO6+ 1 382.2224 0.58
  440.2436 C26H34NO5+ 1 440.2431 1.01
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  59.0491 70185.7 74
  67.0545 3506.9 3
  69.0334 5202 5
  79.0542 32442.6 34
  81.0699 77823.2 82
  93.0699 43810.7 46
  107.0855 161876 171
  109.0648 38497 40
  109.1012 8075.6 8
  117.07 42641.7 45
  126.0914 287101.7 304
  127.0754 50288.5 53
  134.0964 8302.4 8
  135.0804 434654.6 461
  138.0914 3428.5 3
  144.102 18874 20
  147.0803 4074.3 4
  152.107 67084.6 71
  153.091 70798.9 75
  156.102 12039.6 12
  163.0753 27149.4 28
  167.1069 6014.5 6
  179.1069 15788.4 16
  180.1019 740376.8 785
  183.138 6334.3 6
  187.0756 6768.1 7
  198.1123 4144.2 4
  204.1381 2992.2 3
  211.1329 151158.1 160
  224.1275 4591.1 4
  239.1279 24309.5 25
  242.1537 5988.1 6
  256.1544 36798.5 39
  260.1645 277544 294
  269.1537 110844.1 117
  270.1486 39721 42
  278.1751 802748.6 851
  288.1594 342888.3 363
  297.1489 8353.8 8
  306.17 941375.6 999
  336.2166 9343.5 9
  354.2276 56100.6 59
  364.2119 68414.4 72
  373.1999 12770 13
  382.2226 408105.4 433
  440.2436 76825 81
//