ACCESSION: MSBNK-LCSB-LU115104
RECORD_TITLE: Candoxatril; 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 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 9678
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9675
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 18.625 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 8983850.125
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$SPLASH: splash10-057i-6900000000-8f1c779833786f408588
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 2.2
  53.0386 C4H5+ 1 53.0386 0.32
  55.0179 C3H3O+ 1 55.0178 0.33
  55.0543 C4H7+ 1 55.0542 0.66
  56.0495 C3H6N+ 1 56.0495 -0.24
  57.0335 C3H5O+ 1 57.0335 0.88
  59.0491 C3H7O+ 1 59.0491 -0.14
  65.0386 C5H5+ 1 65.0386 0.15
  67.0542 C5H7+ 1 67.0542 -0.66
  69.0335 C4H5O+ 1 69.0335 -0.52
  72.0444 C3H6NO+ 1 72.0444 0.81
  77.0384 C6H5+ 1 77.0386 -2.47
  79.0542 C6H7+ 1 79.0542 -0.44
  81.0699 C6H9+ 1 81.0699 -0.12
  83.0855 C6H11+ 1 83.0855 -0.84
  86.06 C4H8NO+ 1 86.06 -0.82
  91.0542 C7H7+ 1 91.0542 -0.24
  92.0494 C6H6N+ 1 92.0495 -0.52
  93.0699 C7H9+ 1 93.0699 0.21
  95.0491 C6H7O+ 1 95.0491 -0.29
  95.0855 C7H11+ 1 95.0855 -0.3
  96.0446 C5H6NO+ 1 96.0444 2.39
  96.0807 C6H10N+ 1 96.0808 -0.56
  98.0963 C6H12N+ 1 98.0964 -1.73
  99.0805 C6H11O+ 1 99.0804 0.77
  105.0699 C8H9+ 1 105.0699 0.11
  106.0652 C7H8N+ 1 106.0651 1.11
  107.0855 C8H11+ 1 107.0855 -0.24
  108.0808 C7H10N+ 1 108.0808 0.04
  109.0648 C7H9O+ 1 109.0648 -0.01
  109.1012 C8H13+ 1 109.1012 0.34
  115.0542 C9H7+ 1 115.0542 -0.14
  116.0621 C9H8+ 1 116.0621 0.49
  117.0698 C9H9+ 1 117.0699 -0.26
  119.0853 C9H11+ 1 119.0855 -1.85
  123.0804 C8H11O+ 1 123.0804 -0.3
  124.1121 C8H14N+ 1 124.1121 -0.14
  126.0913 C7H12NO+ 1 126.0913 -0.14
  127.0753 C7H11O2+ 1 127.0754 -0.67
  132.0813 C9H10N+ 1 132.0808 3.66
  134.0964 C9H12N+ 1 134.0964 -0.22
  135.0804 C9H11O+ 1 135.0804 -0.39
  138.0913 C8H12NO+ 1 138.0913 -0.18
  144.1019 C7H14NO2+ 1 144.1019 0.01
  145.0646 C10H9O+ 1 145.0648 -1.43
  147.0804 C10H11O+ 1 147.0804 -0.33
  152.107 C9H14NO+ 1 152.107 -0.19
  153.0909 C9H13O2+ 1 153.091 -0.72
  159.0803 C11H11O+ 1 159.0804 -0.64
  161.0596 C10H9O2+ 1 161.0597 -0.35
  162.0912 C10H12NO+ 1 162.0913 -0.74
  163.0754 C10H11O2+ 1 163.0754 0.16
  179.1065 C11H15O2+ 1 179.1067 -0.87
  180.1019 C10H14NO2+ 2 180.1019 -0.24
  187.0754 C12H11O2+ 1 187.0754 0.46
  194.1174 C11H16NO2+ 2 194.1176 -0.8
  232.1694 C15H22NO+ 2 232.1696 -0.67
  278.1752 C16H24NO3+ 2 278.1751 0.31
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  53.0023 3006.7 3
  53.0386 10692.9 13
  55.0179 22006.1 26
  55.0543 9837.4 12
  56.0495 3177.9 3
  57.0335 15556.7 19
  59.0491 109453.7 133
  65.0386 7717.2 9
  67.0542 98280.4 120
  69.0335 87459.6 106
  72.0444 5393.1 6
  77.0384 3979.3 4
  79.0542 817560.1 999
  81.0699 620651.9 758
  83.0855 27691.3 33
  86.06 25165.7 30
  91.0542 117781.8 143
  92.0494 7614 9
  93.0699 295246 360
  95.0491 16749.7 20
  95.0855 4218.5 5
  96.0446 5829.6 7
  96.0807 9827.2 12
  98.0963 6321.9 7
  99.0805 2706.3 3
  105.0699 69557.1 84
  106.0652 5037.5 6
  107.0855 803580.4 981
  108.0808 8626.1 10
  109.0648 50311.2 61
  109.1012 56706.2 69
  115.0542 65505.4 80
  116.0621 3832.7 4
  117.0698 627547.3 766
  119.0853 6327.4 7
  123.0804 4543.6 5
  124.1121 8259.8 10
  126.0913 460106.8 562
  127.0753 6618.7 8
  132.0813 3217 3
  134.0964 130771.1 159
  135.0804 567250.6 693
  138.0913 10985.7 13
  144.1019 7161.2 8
  145.0646 4760.9 5
  147.0804 23833.5 29
  152.107 269149.5 328
  153.0909 4685.5 5
  159.0803 2508.8 3
  161.0596 9925 12
  162.0912 51141.4 62
  163.0754 7777.8 9
  179.1065 3926.6 4
  180.1019 195188.6 238
  187.0754 20313.2 24
  194.1174 2879.5 3
  232.1694 3807 4
  278.1752 14796.4 18
//