ACCESSION: MSBNK-LCSB-LU115105
RECORD_TITLE: Candoxatril; LC-ESI-QFT; MS2; CE: 75; 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 9679
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9676
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 9414677.5
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$SPLASH: splash10-00pi-9600000000-d245b58a5f1111d4e513
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 1.84
  53.0387 C4H5+ 1 53.0386 1.39
  55.0179 C3H3O+ 1 55.0178 0.95
  55.0542 C4H7+ 1 55.0542 -0.1
  56.0495 C3H6N+ 1 56.0495 0.85
  57.0336 C3H5O+ 1 57.0335 1.08
  58.0652 C3H8N+ 1 58.0651 0.46
  59.0492 C3H7O+ 1 59.0491 0.9
  65.0386 C5H5+ 1 65.0386 0.39
  66.0464 C5H6+ 1 66.0464 -0.03
  67.0543 C5H7+ 1 67.0542 0.59
  68.0496 C4H6N+ 1 68.0495 1.68
  69.0335 C4H5O+ 1 69.0335 0.36
  72.0444 C3H6NO+ 1 72.0444 0.81
  77.0386 C6H5+ 1 77.0386 0.7
  79.0543 C6H7+ 1 79.0542 0.62
  81.0699 C6H9+ 1 81.0699 0.82
  83.0856 C6H11+ 1 83.0855 0.73
  84.081 C5H10N+ 1 84.0808 2.17
  86.0601 C4H8NO+ 1 86.06 0.96
  91.0543 C7H7+ 1 91.0542 0.93
  92.0495 C6H6N+ 1 92.0495 0.47
  92.0622 C7H8+ 1 92.0621 1.27
  93.07 C7H9+ 1 93.0699 1.11
  94.0415 C6H6O+ 1 94.0413 1.87
  94.0653 C6H8N+ 1 94.0651 1.4
  95.0492 C6H7O+ 1 95.0491 0.91
  95.0855 C7H11+ 1 95.0855 0.18
  96.0445 C5H6NO+ 1 96.0444 1.44
  96.0808 C6H10N+ 1 96.0808 0.48
  98.0966 C6H12N+ 1 98.0964 1.85
  99.0807 C6H11O+ 1 99.0804 2.54
  105.07 C8H9+ 1 105.0699 0.98
  106.0654 C7H8N+ 1 106.0651 2.12
  107.0493 C7H7O+ 1 107.0491 1.19
  107.0856 C8H11+ 1 107.0855 0.83
  108.0808 C7H10N+ 1 108.0808 0.32
  109.0649 C7H9O+ 1 109.0648 1.04
  109.1013 C8H13+ 1 109.1012 0.89
  110.0603 C6H8NO+ 1 110.06 1.93
  110.0966 C7H12N+ 1 110.0964 1.78
  115.0543 C9H7+ 1 115.0542 0.92
  116.0622 C9H8+ 1 116.0621 1.15
  117.07 C9H9+ 1 117.0699 0.78
  119.073 C8H9N+ 1 119.073 0.48
  119.0857 C9H11+ 1 119.0855 1.23
  123.0805 C8H11O+ 1 123.0804 0.57
  124.1121 C8H14N+ 1 124.1121 0.48
  126.0914 C7H12NO+ 1 126.0913 0.77
  131.0856 C10H11+ 1 131.0855 0.85
  132.0809 C9H10N+ 1 132.0808 0.89
  134.0965 C9H12N+ 1 134.0964 0.69
  135.0805 C9H11O+ 1 135.0804 0.63
  138.0916 C8H12NO+ 1 138.0913 1.58
  145.0651 C10H9O+ 1 145.0648 2.15
  147.0806 C10H11O+ 1 147.0804 1.02
  152.1071 C9H14NO+ 1 152.107 0.82
  159.0812 C11H11O+ 1 159.0804 4.83
  161.06 C10H9O2+ 1 161.0597 2.02
  162.0915 C10H12NO+ 1 162.0913 0.86
  180.1022 C10H14NO2+ 1 180.1019 1.54
  187.0757 C12H11O2+ 1 187.0754 1.76
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  53.0023 8707.4 6
  53.0387 38919.7 28
  55.0179 43093.5 31
  55.0542 23738.6 17
  56.0495 6312.4 4
  57.0336 30824.4 22
  58.0652 11763.9 8
  59.0492 99953.5 73
  65.0386 31867.9 23
  66.0464 5162.9 3
  67.0543 226510.8 166
  68.0496 4087.9 3
  69.0335 105388.1 77
  72.0444 6735.1 4
  77.0386 9684.4 7
  79.0543 1359071 999
  81.0699 894778.2 657
  83.0856 44367.9 32
  84.081 5278.1 3
  86.0601 30929.3 22
  91.0543 422797.2 310
  92.0495 19858.8 14
  92.0622 7531.8 5
  93.07 310133.1 227
  94.0415 5926.3 4
  94.0653 4600.6 3
  95.0492 60964.6 44
  95.0855 6850.3 5
  96.0445 8710.4 6
  96.0808 21717.3 15
  98.0966 12691.4 9
  99.0807 3173.3 2
  105.07 145425.9 106
  106.0654 7343.8 5
  107.0493 41654.4 30
  107.0856 619328.4 455
  108.0808 21120.2 15
  109.0649 82528.3 60
  109.1013 59248.5 43
  110.0603 6076.2 4
  110.0966 4178.8 3
  115.0543 202105.8 148
  116.0622 5810.3 4
  117.07 601786.4 442
  119.073 7466.3 5
  119.0857 6482.1 4
  123.0805 4556.4 3
  124.1121 15824.2 11
  126.0914 289104.9 212
  131.0856 10484.7 7
  132.0809 9122.2 6
  134.0965 94268.5 69
  135.0805 287492.9 211
  138.0916 5412.6 3
  145.0651 3789.1 2
  147.0806 20333.4 14
  152.1071 101198 74
  159.0812 3092 2
  161.06 7310.7 5
  162.0915 28387.8 20
  180.1022 33097 24
  187.0757 14095.6 10
//