ACCESSION: MSBNK-Antwerp_Univ-METOX_N109959_63A5
RECORD_TITLE: Tricosylic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-CH3]-
DATE: 2022.04.09
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1099
CH$NAME: Tricosylic acid
CH$NAME: tricosanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C23H46O2
CH$EXACT_MASS: 354.3498
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)
CH$LINK: CAS
2433-96-7
CH$LINK: CHEBI
42394
CH$LINK: LIPIDMAPS
LMFA01010023
CH$LINK: PUBCHEM
CID:17085
CH$LINK: INCHIKEY
XEZVDURJDFGERA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
16170
AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1699
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.335 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 980.0164
MS$FOCUSED_ION: PRECURSOR_M/Z 339.3269
MS$FOCUSED_ION: PRECURSOR_TYPE [M-CH3]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 360686
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1
PK$SPLASH: splash10-01r7-3791000000-b76fe83df265ee598469
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0869 C5H11- 1 71.0866 4.37
75.3047 C3H39- 1 75.3057 -13
76.314 C3H40- 1 76.3135 5.81
82.0413 C5H6O- 1 82.0424 -13.42
86.2607 C3H34O- 1 86.2615 -9.74
88.0321 C7H4- 1 88.0318 3.11
96.1512 C5H20O- 1 96.152 -8.38
96.2455 C4H32O- 1 96.2459 -3.79
98.2605 C4H34O- 1 98.2615 -9.86
104.1183 C6H16O- 1 104.1207 -22.59
114.2339 C7H30- 1 114.2353 -12.35
120.001 C10- 1 120.0005 3.48
124.2741 C6H36O- 1 124.2772 -24.31
129.2254 C7H29O- 1 129.2224 23.43
142.3223 C7H42O- 1 142.3241 -12.9
143.1067 C8H15O2- 1 143.1078 -7.53
144.2439 C8H32O- 1 144.2459 -13.95
148.1497 C8H20O2- 1 148.1469 19.23
150.0695 C9H10O2- 1 150.0686 5.69
157.1582 C10H21O- 1 157.1598 -10.38
157.3149 C7H41O2- 1 157.3112 23.26
160.2403 C8H32O2- 1 160.2408 -2.98
163.059 C13H7- 1 163.0553 22.51
163.1116 C11H15O- 1 163.1128 -7.58
164.2179 C10H28O- 1 164.2146 20.21
175.2618 C9H35O2- 1 175.2643 -14.01
177.3199 C10H41O- 1 177.3163 20.42
178.0451 C13H6O- 1 178.0424 14.95
178.2258 C11H30O- 1 178.2302 -24.86
180.1885 C13H24- 1 180.1883 1.09
193.1051 C15H13- 1 193.1023 14.56
194.0342 C13H6O2- 1 194.0373 -16.12
196.0341 C16H4- 1 196.0318 11.24
202.0755 C16H10- 1 202.0788 -16.13
212.0285 C16H4O- 1 212.0268 8.1
214.2888 C12H38O2- 1 214.2877 5.13
223.2103 C15H27O- 1 223.2067 15.82
225.0952 C15H13O2- 1 225.0921 13.61
226.0031 C16H2O2- 1 226.006 -12.82
235.2479 C17H31- 1 235.2431 20.3
237.0971 C16H13O2- 1 237.0921 21.16
239.2352 C16H31O- 1 239.238 -11.89
240.0065 C20- 1 240.0005 24.77
244.1485 C16H20O2- 1 244.1469 6.71
244.2388 C15H32O2- 1 244.2408 -7.94
246.0093 C19H2O- 1 246.0111 -7.49
246.147 C19H18- 1 246.1414 22.87
247.0501 C20H7- 1 247.0553 -21.22
251.1463 C18H19O- 1 251.1441 8.65
260.9964 C19HO2- 1 260.9982 -7.1
262.102 C18H14O2- 1 262.0999 7.86
264.0517 C20H8O- 1 264.0581 -23.96
264.2764 C19H36- 1 264.2822 -22.11
267.2742 C18H35O- 1 267.2693 18.28
274.26 C20H34- 1 274.2666 -24.13
275.2764 C20H35- 1 275.2744 7.18
280.243 C18H32O2- 1 280.2408 7.9
283.2617 C18H35O2- 1 283.2643 -9.12
294.3347 C21H42- 1 294.3292 18.85
298.2306 C21H30O- 1 298.2302 1.19
300.2837 C22H36- 1 300.2822 4.82
306.2979 C21H38O- 1 306.2928 16.55
313.2126 C21H29O2- 1 313.2173 -15.02
317.1569 C22H21O2- 1 317.1547 7.03
319.1672 C22H23O2- 1 319.1704 -9.95
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
71.0869 16 790
75.3047 12 592
76.314 14.9 735
82.0413 15 741
86.2607 14.9 735
88.0321 15 740
96.1512 16.9 834
96.2455 12 592
98.2605 14.3 705
104.1183 16 791
114.2339 13 642
120.001 14 691
124.2741 12 592
129.2254 13.2 650
142.3223 17 839
143.1067 13 642
144.2439 15 740
148.1497 13 644
150.0695 13 642
157.1582 12 592
157.3149 14 692
160.2403 13 642
163.059 16.2 802
163.1116 12.4 611
164.2179 15 740
175.2618 13.5 666
177.3199 20.2 999
178.0451 16 790
178.2258 14 691
180.1885 14 692
193.1051 15.4 761
194.0342 14 691
196.0341 12.4 611
202.0755 14.9 735
212.0285 15 740
214.2888 14 691
223.2103 15.8 778
225.0952 16 790
226.0031 14.9 735
235.2479 14.9 735
237.0971 12 592
239.2352 16 790
240.0065 12 592
244.1485 12 592
244.2388 20.1 992
246.0093 12 592
246.147 16.2 802
247.0501 12.4 611
251.1463 14.9 735
260.9964 13.5 666
262.102 14 691
264.0517 17.7 872
264.2764 14 692
267.2742 14 692
274.26 13 642
275.2764 15.8 780
280.243 16 790
283.2617 15.4 761
294.3347 12 592
298.2306 13 642
300.2837 14.9 735
306.2979 16 790
313.2126 13 644
317.1569 16 790
319.1672 14 691
//
