ACCESSION: MSBNK-CASMI_2016-SM854101
RECORD_TITLE: Orlistat; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8541
CH$NAME: Orlistat
CH$NAME: [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C29H53NO5
CH$EXACT_MASS: 495.39237
CH$SMILES: CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
CH$IUPAC: InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1
CH$LINK: CAS
96829-58-2
CH$LINK: PUBCHEM
CID:3034010
CH$LINK: INCHIKEY
AHLBNYSZXLDEJQ-FWEHEUNISA-N
CH$LINK: CHEMSPIDER
2298564
CH$LINK: COMPTOX
DTXSID8023395
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.627 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 496.3996
MS$FOCUSED_ION: PRECURSOR_M/Z 496.3997
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-02t9-8904000000-fc005bdc0b16cd7dc7e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0545 C4H7+ 1 55.0542 4.09
57.0701 C4H9+ 1 57.0699 3.21
58.0289 C2H4NO+ 1 58.0287 2.58
67.0543 C5H7+ 1 67.0542 1.64
69.07 C5H9+ 1 69.0699 1.28
71.0493 C4H7O+ 1 71.0491 2.92
71.0856 C5H11+ 1 71.0855 0.97
72.0445 C3H6NO+ 1 72.0444 0.99
79.0543 C6H7+ 1 79.0542 1.3
81.0699 C6H9+ 1 81.0699 0.37
83.0492 C5H7O+ 1 83.0491 1.07
83.0855 C6H11+ 1 83.0855 0.24
85.0648 C5H9O+ 1 85.0648 -0.22
85.1012 C6H13+ 1 85.1012 0.58
86.0965 C5H12N+ 1 86.0964 0.47
91.0542 C7H7+ 1 91.0542 -0.34
93.0699 C7H9+ 1 93.0699 -0.04
95.0855 C7H11+ 1 95.0855 0.19
97.0649 C6H9O+ 1 97.0648 0.97
97.1012 C7H13+ 1 97.1012 0.26
99.0806 C6H11O+ 1 99.0804 1.48
105.0699 C8H9+ 1 105.0699 0.34
107.0856 C8H11+ 1 107.0855 0.27
108.0041 H2N3O4+ 1 108.004 1.45
109.0648 C7H9O+ 1 109.0648 0.35
109.1012 C8H13+ 1 109.1012 0.28
111.1169 C8H15+ 1 111.1168 0.63
113.0961 C7H13O+ 1 113.0961 0.23
114.0914 C6H12NO+ 1 114.0913 0.33
119.0856 C9H11+ 1 119.0855 0.48
121.1013 C9H13+ 1 121.1012 0.99
123.0806 C8H11O+ 1 123.0804 1.55
123.1168 C9H15+ 1 123.1168 0.12
125.1323 C9H17+ 1 125.1325 -1.03
127.1117 C8H15O+ 1 127.1117 -0.1
132.1019 C6H14NO2+ 1 132.1019 0.29
133.1012 C10H13+ 1 133.1012 -0.01
135.1124 C5H15N2O2+ 1 135.1128 -2.67
135.1167 C10H15+ 1 135.1168 -1.16
137.096 C9H13O+ 1 137.0961 -0.92
137.1324 C10H17+ 1 137.1325 -0.31
142.0863 C7H12NO2+ 1 142.0863 0.27
147.117 C11H15+ 1 147.1168 1.29
149.1324 C11H17+ 1 149.1325 -0.28
151.1482 C11H19+ 1 151.1481 0.29
160.0969 C7H14NO3+ 1 160.0968 0.28
161.1327 C12H17+ 1 161.1325 1.15
163.1482 C12H19+ 1 163.1481 0.16
165.1637 C12H21+ 1 165.1638 -0.45
167.1431 C11H19O+ 1 167.143 0.2
175.1484 C13H19+ 1 175.1481 1.78
177.1639 C13H21+ 1 177.1638 0.68
179.1431 C12H19O+ 1 179.143 0.25
179.1795 C13H23+ 1 179.1794 0.63
181.1588 C12H21O+ 1 181.1587 0.63
189.1641 C14H21+ 1 189.1638 1.5
191.1794 C14H23+ 1 191.1794 0.09
193.1589 C13H21O+ 1 193.1587 1.12
193.1952 C14H25+ 1 193.1951 0.61
198.2092 C12H26N2+ 1 198.2091 0.88
203.18 C15H23+ 1 203.1794 2.58
205.1953 C15H25+ 1 205.1951 1.04
207.1747 C14H23O+ 1 207.1743 1.56
207.2109 C15H27+ 1 207.2107 1.07
211.169 C13H23O2+ 1 211.1693 -1.08
211.2058 C14H27O+ 1 211.2056 0.75
217.195 C16H25+ 1 217.1951 -0.51
219.2106 C16H27+ 1 219.2107 -0.38
221.1901 C15H25O+ 1 221.19 0.33
223.1206 C12H17NO3+ 1 223.1203 1.15
231.2112 C17H27+ 1 231.2107 2.09
235.2057 C16H27O+ 1 235.2056 0.18
238.0704 C11H12NO5+ 1 238.071 -2.42
241.0062 C20H+ 1 241.0073 -4.31
245.2261 C18H29+ 1 245.2264 -1.32
246.3037 C15H38N2+ 1 246.303 2.96
249.2213 C17H29O+ 1 249.2213 -0.07
291.3048 C21H39+ 1 291.3046 0.68
295.2626 C19H35O2+ 1 295.2632 -1.89
301.2893 C22H37+ 1 301.289 0.91
319.2998 C22H39O+ 1 319.2995 0.67
329.076 C16H13N2O6+ 1 329.0768 -2.41
337.3103 C22H41O2+ 1 337.3101 0.44
370.2957 C21H40NO4+ 1 370.2952 1.45
409.216 C29H29O2+ 1 409.2162 -0.52
447.3471 C28H47O4+ 1 447.3469 0.43
448.3503 C23H48N2O6+ 1 448.3507 -0.9
468.4037 C28H54NO4+ 1 468.4047 -2.31
496.4003 C29H54NO5+ 1 496.3997 1.24
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
55.0545 883554.2 106
57.0701 672043.2 80
58.0289 68445.2 8
67.0543 2258234.5 271
69.07 4354553.5 522
71.0493 27346.4 3
71.0856 517767 62
72.0445 88286.2 10
79.0543 375177.7 45
81.0699 3518488 422
83.0492 117258.1 14
83.0855 1569496 188
85.0648 37602.5 4
85.1012 266120.9 31
86.0965 1348530.5 161
91.0542 238393.1 28
93.0699 483670.9 58
95.0855 4225460.5 507
97.0649 131858.9 15
97.1012 1464032.1 175
99.0806 27895.8 3
105.0699 312262.2 37
107.0856 359816.6 43
108.0041 24595.2 2
109.0648 649222.2 77
109.1012 1988245 238
111.1169 614564.2 73
113.0961 91016.6 10
114.0914 4485701 538
119.0856 220806.5 26
121.1013 410245.4 49
123.0806 132055.3 15
123.1168 931217.2 111
125.1323 172161.9 20
127.1117 25167.9 3
132.1019 860162.3 103
133.1012 241115.5 28
135.1124 27122.2 3
135.1167 223250.5 26
137.096 33283.1 3
137.1324 540774.7 64
142.0863 1565873.5 187
147.117 52564.2 6
149.1324 166021.8 19
151.1482 340128.3 40
160.0969 4819909 578
161.1327 107196.3 12
163.1482 101961.1 12
165.1637 224557.6 26
167.1431 180152 21
175.1484 159592.7 19
177.1639 121443.8 14
179.1431 731451.3 87
179.1795 161174.6 19
181.1588 103285.2 12
189.1641 217046 26
191.1794 313678.4 37
193.1589 193823.8 23
193.1952 1087328.4 130
198.2092 21511.8 2
203.18 96311.1 11
205.1953 98011.7 11
207.1747 89982 10
207.2109 90013.1 10
211.169 25313.2 3
211.2058 154333.2 18
217.195 197558 23
219.2106 38851 4
221.1901 111640.2 13
223.1206 21988 2
231.2112 106195 12
235.2057 109108.5 13
238.0704 23448.5 2
241.0062 24943.4 2
245.2261 26906.9 3
246.3037 23889.2 2
249.2213 34249.4 4
291.3048 889534.9 106
295.2626 27557.1 3
301.2893 1262735.5 151
319.2998 8321038.5 999
329.076 24358.9 2
337.3103 2874919.5 345
370.2957 40841.8 4
409.216 23284.9 2
447.3471 400010.3 48
448.3503 137315.6 16
468.4037 38733.5 4
496.4003 162047.2 19
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