ACCESSION: MSBNK-LCSB-LU115106
RECORD_TITLE: Candoxatril; 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 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 9663
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9662
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 18.625 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 8365136
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: splash10-00pl-9300000000-81a88c46346734e34c3c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.76
53.0386 C4H5+ 1 53.0386 1.32
55.0179 C3H3O+ 1 55.0178 1.23
55.0543 C4H7+ 1 55.0542 0.66
56.0495 C3H6N+ 1 56.0495 1.05
57.0335 C3H5O+ 1 57.0335 0.68
58.0652 C3H8N+ 1 58.0651 0.73
59.0492 C3H7O+ 1 59.0491 1.09
65.0386 C5H5+ 1 65.0386 0.74
66.0464 C5H6+ 1 66.0464 0.54
67.0542 C5H7+ 1 67.0542 0.25
68.0495 C4H6N+ 1 68.0495 -0.22
69.0335 C4H5O+ 1 69.0335 0.14
72.0442 C3H6NO+ 1 72.0444 -2.58
77.0386 C6H5+ 1 77.0386 0.6
79.0543 C6H7+ 1 79.0542 0.52
81.07 C6H9+ 1 81.0699 0.91
83.0855 C6H11+ 1 83.0855 0.08
84.0809 C5H10N+ 1 84.0808 0.9
86.0601 C4H8NO+ 1 86.06 1.13
91.0543 C7H7+ 1 91.0542 1.02
92.0495 C6H6N+ 1 92.0495 0.64
92.0622 C7H8+ 1 92.0621 1.19
93.07 C7H9+ 1 93.0699 1.28
94.0414 C6H6O+ 1 94.0413 0.81
94.0653 C6H8N+ 1 94.0651 2.37
95.0492 C6H7O+ 1 95.0491 0.99
96.0444 C5H6NO+ 1 96.0444 0.17
96.081 C6H10N+ 1 96.0808 2.14
98.0965 C6H12N+ 1 98.0964 0.37
105.07 C8H9+ 1 105.0699 1.05
106.0652 C7H8N+ 1 106.0651 0.46
107.0492 C7H7O+ 1 107.0491 0.77
107.0856 C8H11+ 1 107.0855 0.9
108.0809 C7H10N+ 1 108.0808 1.52
109.0649 C7H9O+ 1 109.0648 0.9
109.1012 C8H13+ 1 109.1012 0.41
110.0603 C6H8NO+ 1 110.06 2.28
110.0968 C7H12N+ 1 110.0964 3.24
115.0543 C9H7+ 1 115.0542 0.99
116.0621 C9H8+ 1 116.0621 0.49
117.07 C9H9+ 1 117.0699 0.72
119.0731 C8H9N+ 1 119.073 1.18
119.0857 C9H11+ 1 119.0855 1.1
124.1123 C8H14N+ 1 124.1121 2.01
126.0914 C7H12NO+ 1 126.0913 0.77
131.0858 C10H11+ 1 131.0855 2.13
132.0808 C9H10N+ 1 132.0808 0.42
134.0965 C9H12N+ 1 134.0964 0.46
135.0805 C9H11O+ 1 135.0804 0.74
138.0919 C8H12NO+ 1 138.0913 4.01
147.0807 C10H11O+ 1 147.0804 1.54
152.1073 C9H14NO+ 1 152.107 2.02
161.0599 C10H9O2+ 1 161.0597 0.98
162.0913 C10H12NO+ 1 162.0913 0.01
180.1015 C10H14NO2+ 2 180.1019 -2.27
187.0756 C12H11O2+ 1 187.0754 1.11
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
53.0022 14841.9 12
53.0386 76210.3 63
55.0179 37257.9 31
55.0543 48429 40
56.0495 6916.6 5
57.0335 13161.3 10
58.0652 15494.5 12
59.0492 75188.4 62
65.0386 65893 54
66.0464 6540.8 5
67.0542 226866.5 189
68.0495 3825 3
69.0335 48130.6 40
72.0442 2960.6 2
77.0386 13473.1 11
79.0543 1197335.2 999
81.07 670435.4 559
83.0855 37002.1 30
84.0809 4539.4 3
86.0601 23985.5 20
91.0543 575427.2 480
92.0495 13123.5 10
92.0622 12127.3 10
93.07 177115.4 147
94.0414 4652.7 3
94.0653 6126.5 5
95.0492 112802.6 94
96.0444 8003 6
96.081 16587.4 13
98.0965 10025 8
105.07 126592.6 105
106.0652 7925 6
107.0492 33552.9 27
107.0856 215144.5 179
108.0809 16121.5 13
109.0649 61639.1 51
109.1012 22343.6 18
110.0603 4667.8 3
110.0968 3744.8 3
115.0543 218168.2 182
116.0621 9514.3 7
117.07 247943 206
119.0731 9772.4 8
119.0857 5593.2 4
124.1123 6455.7 5
126.0914 115974.1 96
131.0858 8344.8 6
132.0808 7852.1 6
134.0965 35656.4 29
135.0805 76679.6 63
138.0919 3123.2 2
147.0807 9672.1 8
152.1073 15497 12
161.0599 4989.9 4
162.0913 4946.4 4
180.1015 4734 3
187.0756 2798.1 2
//
