ACCESSION: MSBNK-LCSB-LU115103
RECORD_TITLE: Candoxatril; LC-ESI-QFT; MS2; CE: 45; 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 9724
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9721
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 7922207
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: splash10-057r-2900000000-ca635b6b7d45a5b37bea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 0.26
55.0542 C4H7+ 1 55.0542 -0.52
57.0335 C3H5O+ 1 57.0335 0.55
59.0491 C3H7O+ 1 59.0491 -0.14
67.0542 C5H7+ 1 67.0542 -0.55
69.0335 C4H5O+ 1 69.0335 -0.41
79.0542 C6H7+ 1 79.0542 -0.15
81.0699 C6H9+ 1 81.0699 0.16
83.0855 C6H11+ 1 83.0855 0.08
86.0601 C4H8NO+ 1 86.06 0.25
91.0542 C7H7+ 1 91.0542 -0.66
93.0699 C7H9+ 1 93.0699 0.46
95.049 C6H7O+ 1 95.0491 -1.98
96.081 C6H10N+ 1 96.0808 1.91
105.0699 C8H9+ 1 105.0699 0.47
107.0855 C8H11+ 1 107.0855 -0.02
109.0649 C7H9O+ 1 109.0648 0.55
109.1012 C8H13+ 1 109.1012 0.48
115.0543 C9H7+ 1 115.0542 0.59
117.0699 C9H9+ 1 117.0699 0.07
119.0862 C9H11+ 1 119.0855 5.26
123.0802 C8H11O+ 1 123.0804 -2.22
126.0914 C7H12NO+ 1 126.0913 0.22
127.0753 C7H11O2+ 1 127.0754 -0.43
134.0964 C9H12N+ 1 134.0964 -0.11
135.0804 C9H11O+ 1 135.0804 -0.16
138.0914 C8H12NO+ 1 138.0913 0.37
144.1019 C7H14NO2+ 1 144.1019 0.01
145.0651 C10H9O+ 1 145.0648 1.83
147.0804 C10H11O+ 1 147.0804 -0.02
152.107 C9H14NO+ 1 152.107 0.01
153.091 C9H13O2+ 1 153.091 0.17
156.102 C8H14NO2+ 1 156.1019 0.64
159.0803 C11H11O+ 1 159.0804 -1.12
161.0596 C10H9O2+ 1 161.0597 -0.82
162.0914 C10H12NO+ 1 162.0913 0.39
163.0754 C10H11O2+ 1 163.0754 0.44
167.1062 C10H15O2+ 1 167.1067 -2.87
179.1067 C11H15O2+ 1 179.1067 0.07
180.1019 C10H14NO2+ 2 180.1019 0.1
183.1376 C11H19O2+ 1 183.138 -2.19
187.0754 C12H11O2+ 1 187.0754 0.21
194.1176 C11H16NO2+ 2 194.1176 0.22
198.1124 C10H16NO3+ 2 198.1125 -0.25
204.139 C13H18NO+ 1 204.1383 3.26
211.1327 C12H19O3+ 2 211.1329 -0.86
224.1282 C12H18NO3+ 2 224.1281 0.2
232.1697 C15H22NO+ 2 232.1696 0.31
242.1542 C16H20NO+ 2 242.1539 1.03
256.1537 C13H22NO4+ 2 256.1543 -2.44
260.1644 C16H22NO2+ 2 260.1645 -0.28
269.1534 C18H21O2+ 1 269.1536 -0.85
270.149 C17H20NO2+ 2 270.1489 0.59
278.1751 C16H24NO3+ 2 278.1751 0.09
288.1592 C17H22NO3+ 2 288.1594 -0.61
306.1704 C17H24NO4+ 2 306.17 1.2
354.2268 C19H32NO5+ 2 354.2275 -1.9
382.2228 C20H32NO6+ 1 382.2224 1.06
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
55.0179 5781.1 6
55.0542 2643.6 2
57.0335 4169.1 4
59.0491 116751.5 124
67.0542 22963.5 24
69.0335 37787.3 40
79.0542 292311.1 311
81.0699 330395.4 352
83.0855 8193.9 8
86.0601 5642.9 6
91.0542 25218.9 26
93.0699 202742.8 216
95.049 3215.1 3
96.081 2991.2 3
105.0699 16065 17
107.0855 737238 786
109.0649 53855.2 57
109.1012 28009.5 29
115.0543 7987.9 8
117.0699 343877.9 366
119.0862 2342.2 2
123.0802 3653.8 3
126.0914 675088.4 719
127.0753 29763 31
134.0964 78717.3 83
135.0804 936843.6 999
138.0914 10589.9 11
144.1019 33814.4 36
145.0651 4625.3 4
147.0804 21612.4 23
152.107 348513.2 371
153.091 25465.8 27
156.102 3010.9 3
159.0803 5289.4 5
161.0596 11339.1 12
162.0914 35693.4 38
163.0754 24952.1 26
167.1062 2839.3 3
179.1067 14853.8 15
180.1019 616608.6 657
183.1376 3593.2 3
187.0754 23630.4 25
194.1176 5571.9 5
198.1124 5881.5 6
204.139 3114.8 3
211.1327 10555.5 11
224.1282 5254 5
232.1697 9748.4 10
242.1542 3895.9 4
256.1537 11833 12
260.1644 49273.5 52
269.1534 23316.6 24
270.149 15530.9 16
278.1751 307365.9 327
288.1592 16031.5 17
306.1704 20771.5 22
354.2268 2979.4 3
382.2228 29303.9 31
//
