ACCESSION: MSBNK-CASMI_2016-SM874801
RECORD_TITLE: Hydrocortisonacetate; 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 8748
CH$NAME: Hydrocortisonacetate
CH$NAME: Hydrocortisone acetate
CH$NAME: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H32O6
CH$EXACT_MASS: 404.21989
CH$SMILES: CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C
CH$IUPAC: InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
CH$LINK: CAS
50-03-3
CH$LINK: CHEBI
17609
CH$LINK: KEGG
D00165
CH$LINK: LIPIDMAPS
LMST02030093
CH$LINK: PUBCHEM
CID:5744
CH$LINK: INCHIKEY
ALEXXDVDDISNDU-JZYPGELDSA-N
CH$LINK: CHEMSPIDER
5542
CH$LINK: COMPTOX
DTXSID20962156
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 10.838 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 271.1689
MS$FOCUSED_ION: PRECURSOR_M/Z 405.2272
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$SPLASH: splash10-0a4i-1952400000-d603eddb030c054321a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.018 C3H3O+ 1 55.0178 3.42
55.0545 C4H7+ 1 55.0542 4.37
57.0338 C3H5O+ 1 57.0335 4.57
59.0493 C3H7O+ 1 59.0491 2.25
61.0286 C2H5O2+ 1 61.0284 2.74
67.0543 C5H7+ 1 67.0542 0.73
69.0335 C4H5O+ 1 69.0335 0.19
69.07 C5H9+ 1 69.0699 1.06
71.0492 C4H7O+ 1 71.0491 0.77
77.0386 C6H5+ 1 77.0386 0.62
79.0542 C6H7+ 1 79.0542 0.14
81.0335 C5H5O+ 1 81.0335 -0.09
81.0699 C6H9+ 1 81.0699 0.09
83.0491 C5H7O+ 1 83.0491 -0.58
85.0649 C5H9O+ 1 85.0648 1.04
87.044 C4H7O2+ 1 87.0441 -0.29
91.0541 C7H7+ 1 91.0542 -0.93
93.0699 C7H9+ 1 93.0699 -0.04
95.0491 C6H7O+ 1 95.0491 -0.93
95.0855 C7H11+ 1 95.0855 -0.29
97.0648 C6H9O+ 1 97.0648 -0.13
99.0441 C5H7O2+ 1 99.0441 0.18
101.0233 C4H5O3+ 1 101.0233 -0.2
103.0389 C4H7O3+ 1 103.039 -0.79
105.0699 C8H9+ 1 105.0699 -0.24
107.0491 C7H7O+ 1 107.0491 -0.72
107.0855 C8H11+ 1 107.0855 -0.09
109.0648 C7H9O+ 1 109.0648 -0.14
109.1012 C8H13+ 1 109.1012 0.07
111.0442 C6H7O2+ 1 111.0441 0.91
111.0804 C7H11O+ 1 111.0804 -0.74
115.0543 C9H7+ 1 115.0542 0.4
116.0618 C9H8+ 1 116.0621 -2.42
117.0699 C9H9+ 1 117.0699 0.28
119.0855 C9H11+ 1 119.0855 -0.1
121.0648 C8H9O+ 1 121.0648 -0.21
121.1011 C9H13+ 1 121.1012 -0.52
123.0804 C8H11O+ 1 123.0804 -0.19
125.0595 C7H9O2+ 1 125.0597 -1.57
125.0958 C8H13O+ 1 125.0961 -2.12
128.062 C10H8+ 1 128.0621 -0.19
129.0699 C10H9+ 1 129.0699 0.05
130.078 C10H10+ 1 130.0777 2.61
131.0855 C10H11+ 1 131.0855 -0.1
133.0648 C9H9O+ 1 133.0648 -0.06
133.1011 C10H13+ 1 133.1012 -0.35
135.0804 C9H11O+ 1 135.0804 -0.43
135.1167 C10H15+ 1 135.1168 -0.71
137.0596 C8H9O2+ 1 137.0597 -0.97
137.096 C9H13O+ 1 137.0961 -0.47
139.0752 C8H11O2+ 1 139.0754 -1.35
141.0696 C11H9+ 1 141.0699 -1.67
142.0776 C11H10+ 1 142.0777 -0.85
143.0855 C11H11+ 1 143.0855 0.06
144.0932 C11H12+ 1 144.0934 -0.74
145.0649 C10H9O+ 1 145.0648 0.43
145.1011 C11H13+ 1 145.1012 -0.37
146.1089 C11H14+ 1 146.109 -0.51
147.0803 C10H11O+ 1 147.0804 -0.63
147.1167 C11H15+ 1 147.1168 -0.79
149.0961 C10H13O+ 1 149.0961 0.18
149.1321 C11H17+ 1 149.1325 -2.23
151.0754 C9H11O2+ 1 151.0754 0.5
151.1116 C10H15O+ 1 151.1117 -0.86
153.07 C12H9+ 1 153.0699 0.73
153.0911 C9H13O2+ 1 153.091 0.75
154.0777 C12H10+ 1 154.0777 -0.14
155.0855 C12H11+ 1 155.0855 -0.12
156.0933 C12H12+ 1 156.0934 -0.09
157.1012 C12H13+ 1 157.1012 0.12
158.0725 C11H10O+ 1 158.0726 -0.67
159.0804 C11H11O+ 1 159.0804 -0.07
159.1168 C12H15+ 1 159.1168 -0.12
160.1248 C12H16+ 1 160.1247 0.66
161.0961 C11H13O+ 1 161.0961 -0.02
161.1327 C12H17+ 1 161.1325 1.34
163.1117 C11H15O+ 1 163.1117 -0.44
165.0698 C13H9+ 1 165.0699 -0.64
165.0908 C10H13O2+ 1 165.091 -1.17
166.0777 C13H10+ 1 166.0777 0.21
167.0855 C13H11+ 1 167.0855 -0.14
168.0932 C13H12+ 1 168.0934 -0.75
169.1011 C13H13+ 1 169.1012 -0.27
171.0805 C12H11O+ 1 171.0804 0.45
171.1168 C13H15+ 1 171.1168 -0.22
172.1244 C13H16+ 1 172.1247 -1.62
173.096 C12H13O+ 1 173.0961 -0.3
173.1325 C13H17+ 1 173.1325 0
175.1117 C12H15O+ 1 175.1117 -0.17
177.0908 C11H13O2+ 1 177.091 -1.37
177.1273 C12H17O+ 1 177.1274 -0.65
179.0855 C14H11+ 1 179.0855 -0.06
179.1061 C11H15O2+ 1 179.1067 -3.02
180.093 C14H12+ 1 180.0934 -1.82
181.1011 C14H13+ 1 181.1012 -0.61
182.1089 C14H14+ 1 182.109 -0.76
183.1168 C14H15+ 1 183.1168 -0.07
184.1248 C14H16+ 1 184.1247 0.7
185.0961 C13H13O+ 1 185.0961 0.18
185.1325 C14H17+ 1 185.1325 -0.11
187.1117 C13H15O+ 1 187.1117 -0.02
187.1479 C14H19+ 1 187.1481 -1.13
189.1274 C13H17O+ 1 189.1274 -0.15
191.1431 C13H19O+ 1 191.143 0.06
192.0934 C15H12+ 1 192.0934 0.18
193.101 C15H13+ 1 193.1012 -0.83
193.1227 C12H17O2+ 1 193.1223 2.2
194.109 C15H14+ 1 194.109 0.06
195.1169 C15H15+ 1 195.1168 0.32
196.1247 C15H16+ 1 196.1247 0.26
197.0962 C14H13O+ 1 197.0961 0.47
197.1324 C15H17+ 1 197.1325 -0.42
198.1039 C14H14O+ 1 198.1039 -0.12
199.1117 C14H15O+ 1 199.1117 -0.1
199.1478 C15H19+ 1 199.1481 -1.44
201.1275 C14H17O+ 1 201.1274 0.33
201.1633 C15H21+ 1 201.1638 -2.14
203.0855 C16H11+ 1 203.0855 0.01
203.1064 C13H15O2+ 1 203.1067 -1.25
203.1433 C14H19O+ 1 203.143 1.12
205.1011 C16H13+ 1 205.1012 -0.31
205.1224 C13H17O2+ 1 205.1223 0.45
206.1093 C16H14+ 1 206.109 1.41
207.1168 C16H15+ 1 207.1168 -0.34
208.1244 C16H16+ 1 208.1247 -1.34
209.0958 C15H13O+ 1 209.0961 -1.2
209.1324 C16H17+ 1 209.1325 -0.29
211.1118 C15H15O+ 1 211.1117 0.09
211.148 C16H19+ 1 211.1481 -0.53
212.1192 C15H16O+ 1 212.1196 -1.83
213.1273 C15H17O+ 1 213.1274 -0.36
213.1637 C16H21+ 1 213.1638 -0.19
215.1071 C14H15O2+ 1 215.1067 2.14
215.1428 C15H19O+ 1 215.143 -1.09
217.1224 C14H17O2+ 1 217.1223 0.35
217.1586 C15H21O+ 1 217.1587 -0.47
218.1094 C17H14+ 1 218.109 1.68
219.1169 C17H15+ 1 219.1168 0.51
219.1381 C14H19O2+ 1 219.138 0.88
220.1242 C17H16+ 1 220.1247 -1.96
221.0961 C16H13O+ 1 221.0961 -0.17
221.1323 C17H17+ 1 221.1325 -0.62
223.112 C16H15O+ 1 223.1117 1.25
223.1481 C17H19+ 1 223.1481 -0.15
224.1186 C16H16O+ 1 224.1196 -4.45
225.1273 C16H17O+ 1 225.1274 -0.47
225.1638 C17H21+ 1 225.1638 0.17
226.1348 C16H18O+ 1 226.1352 -1.73
227.143 C16H19O+ 1 227.143 -0.22
228.1512 C16H20O+ 1 228.1509 1.61
229.1231 C15H17O2+ 1 229.1223 3.47
229.1587 C16H21O+ 1 229.1587 0.23
231.1168 C18H15+ 1 231.1168 -0.16
231.1386 C15H19O2+ 1 231.138 2.76
232.1249 C18H16+ 1 232.1247 1.18
233.1321 C18H17+ 1 233.1325 -1.55
235.1118 C17H15O+ 1 235.1117 0.3
235.1481 C18H19+ 1 235.1481 0.07
237.1274 C17H17O+ 1 237.1274 0.02
237.1638 C18H21+ 1 237.1638 0.05
239.1065 C16H15O2+ 1 239.1067 -0.79
239.143 C17H19O+ 1 239.143 -0.25
239.1793 C18H23+ 1 239.1794 -0.41
241.1586 C17H21O+ 1 241.1587 -0.39
242.1664 C17H22O+ 1 242.1665 -0.43
243.1381 C16H19O2+ 1 243.138 0.45
243.1747 C17H23O+ 1 243.1743 1.67
245.133 C19H17+ 1 245.1325 2.03
245.1537 C16H21O2+ 1 245.1536 0.37
247.1482 C19H19+ 1 247.1481 0.34
248.1191 C18H16O+ 1 248.1196 -1.88
248.1558 C19H20+ 1 248.156 -0.56
249.1277 C18H17O+ 1 249.1274 1.39
249.1637 C19H21+ 1 249.1638 -0.48
250.1718 C19H22+ 1 250.1716 0.77
251.1303 C17H17NO+ 1 251.1305 -0.69
251.1429 C18H19O+ 1 251.143 -0.64
251.1793 C19H23+ 1 251.1794 -0.61
252.1513 C18H20O+ 1 252.1509 1.75
253.1221 C17H17O2+ 1 253.1223 -0.98
253.1587 C18H21O+ 1 253.1587 0.02
255.137 C17H19O2+ 1 255.138 -3.68
257.1529 C17H21O2+ 1 257.1536 -2.71
258.1406 C20H18+ 1 258.1403 1.2
261.1266 C19H17O+ 1 261.1274 -3.21
263.143 C19H19O+ 1 263.143 -0.13
263.1791 C20H23+ 1 263.1794 -1.09
265.1587 C19H21O+ 1 265.1587 0.03
266.1663 C19H22O+ 1 266.1665 -0.7
267.1374 C18H19O2+ 1 267.138 -2.07
267.1743 C19H23O+ 1 267.1743 -0.05
268.1827 C19H24O+ 1 268.1822 1.97
269.1536 C18H21O2+ 1 269.1536 -0.2
269.19 C19H25O+ 1 269.19 0
273.1495 C17H21O3+ 1 273.1485 3.49
273.1629 C21H21+ 1 273.1638 -3.09
276.1506 C20H20O+ 1 276.1509 -0.81
279.1742 C20H23O+ 1 279.1743 -0.47
281.1536 C19H21O2+ 1 281.1536 -0.18
281.19 C20H25O+ 1 281.19 0.01
285.1484 C18H21O3+ 1 285.1485 -0.5
285.185 C19H25O2+ 1 285.1849 0.43
286.1924 C19H26O2+ 1 286.1927 -1.31
287.2004 C19H27O2+ 1 287.2006 -0.7
291.1743 C21H23O+ 1 291.1743 -0.24
294.1615 C20H22O2+ 1 294.1614 0.31
297.1848 C20H25O2+ 1 297.1849 -0.21
299.1635 C19H23O3+ 1 299.1642 -2.09
299.2005 C20H27O2+ 1 299.2006 -0.18
309.1849 C21H25O2+ 1 309.1849 -0.13
312.1712 C20H24O3+ 1 312.172 -2.55
315.1952 C20H27O3+ 1 315.1955 -0.88
317.2102 C20H29O3+ 1 317.2111 -2.87
327.1955 C21H27O3+ 1 327.1955 -0.03
345.2061 C21H29O4+ 1 345.206 0.31
369.2063 C23H29O4+ 1 369.206 0.72
387.2167 C23H31O5+ 1 387.2166 0.34
405.2272 C23H33O6+ 1 405.2272 0.13
PK$NUM_PEAK: 218
PK$PEAK: m/z int. rel.int.
55.018 40018 1
55.0545 46798.7 1
57.0338 38058.4 1
59.0493 56472.7 2
61.0286 292520.3 12
67.0543 326237.8 13
69.0335 131555.3 5
69.07 191362.8 8
71.0492 178206.7 7
77.0386 29634.4 1
79.0542 413858.8 17
81.0335 43964 1
81.0699 638832.8 26
83.0491 693523.8 29
85.0649 41201.8 1
87.044 37022.4 1
91.0541 596108.9 24
93.0699 898938.6 37
95.0491 258531.6 10
95.0855 669357.2 27
97.0648 3126273.5 130
99.0441 576391.8 24
101.0233 1065862.2 44
103.0389 193951.5 8
105.0699 1281399 53
107.0491 242242.5 10
107.0855 779830.2 32
109.0648 1595761.2 66
109.1012 193933.8 8
111.0442 58385 2
111.0804 134042.2 5
115.0543 124995.4 5
116.0618 36967 1
117.0699 372319 15
119.0855 2530692.8 105
121.0648 5006448 209
121.1011 332675.2 13
123.0804 1664186 69
125.0595 102375 4
125.0958 24887.2 1
128.062 104696.2 4
129.0699 566641.2 23
130.078 30779.5 1
131.0855 1241876.5 51
133.0648 440409.6 18
133.1011 758795.2 31
135.0804 1180423 49
135.1167 177120.9 7
137.0596 103490.7 4
137.096 257669.5 10
139.0752 40085.4 1
141.0696 372055.9 15
142.0776 189700.8 7
143.0855 1324851.9 55
144.0932 123659.6 5
145.0649 226778.1 9
145.1011 1570789.6 65
146.1089 43766.7 1
147.0803 922358.1 38
147.1167 616134.9 25
149.0961 536166.6 22
149.1321 63731.1 2
151.0754 263374.8 11
151.1116 44036.4 1
153.07 28599.8 1
153.0911 107464 4
154.0777 174691 7
155.0855 862327.4 36
156.0933 57879.6 2
157.1012 1522587.2 63
158.0725 40616.4 1
159.0804 728083.5 30
159.1168 1232185.5 51
160.1248 27085.8 1
161.0961 765639.8 32
161.1327 213708.3 8
163.1117 1561593.5 65
165.0698 123739.2 5
165.0908 51705.3 2
166.0777 55120.2 2
167.0855 425786.8 17
168.0932 147330.5 6
169.1011 1450056.6 60
171.0805 343534.5 14
171.1168 970732.6 40
172.1244 32359.8 1
173.096 1005108.4 42
173.1325 331829.2 13
175.1117 742558.9 31
177.0908 62008.7 2
177.1273 144362.8 6
179.0855 205597.6 8
179.1061 52876 2
180.093 41535.4 1
181.1011 589460.2 24
182.1089 123380.1 5
183.1168 1141389.2 47
184.1248 34328.9 1
185.0961 595797.9 24
185.1325 995203.5 41
187.1117 1260963.5 52
187.1479 168664.8 7
189.1274 475559.2 19
191.1431 25093.3 1
192.0934 115249.8 4
193.101 324081.1 13
193.1227 43887.6 1
194.109 134312.5 5
195.1169 683302.9 28
196.1247 62777.2 2
197.0962 297515.8 12
197.1324 592429.1 24
198.1039 111043.7 4
199.1117 621356 25
199.1478 404790.6 16
201.1275 565373.6 23
201.1633 37955.4 1
203.0855 32486.5 1
203.1064 133769.3 5
203.1433 168749.9 7
205.1011 96314.7 4
205.1224 130606.6 5
206.1093 42340 1
207.1168 513974.6 21
208.1244 113359.4 4
209.0958 132964.5 5
209.1324 746195.6 31
211.1118 613939.2 25
211.148 341345.8 14
212.1192 45478.8 1
213.1273 937492.8 39
213.1637 145603.6 6
215.1071 93343.4 3
215.1428 205370.7 8
217.1224 106841.8 4
217.1586 39939.7 1
218.1094 43368.9 1
219.1169 123158.2 5
219.1381 46346.3 1
220.1242 93316 3
221.0961 101052 4
221.1323 508011.3 21
223.112 269078.6 11
223.1481 854132.1 35
224.1186 37037.8 1
225.1273 930512.8 38
225.1638 222791.1 9
226.1348 200904.3 8
227.143 654335.2 27
228.1512 42246.8 1
229.1231 31400.1 1
229.1587 310011.7 12
231.1168 103228.5 4
231.1386 217583.1 9
232.1249 54216 2
233.1321 354191.6 14
235.1118 99455.9 4
235.1481 204849.3 8
237.1274 215604.1 9
237.1638 108060.2 4
239.1065 125666.2 5
239.143 1359364.1 56
239.1793 115386.9 4
241.1586 3386347.5 141
242.1664 55449.4 2
243.1381 117666.5 4
243.1747 176945.1 7
245.133 37882.7 1
245.1537 119601.9 5
247.1482 181725.7 7
248.1191 28601 1
248.1558 97598 4
249.1277 208995.3 8
249.1637 522902.9 21
250.1718 38124.1 1
251.1303 51758.6 2
251.1429 883828.4 36
251.1793 166009.7 6
252.1513 62975.4 2
253.1221 48020 2
253.1587 368768.5 15
255.137 36732.4 1
257.1529 40560.1 1
258.1406 57002.1 2
261.1266 34134.1 1
263.143 314644.3 13
263.1791 436065.8 18
265.1587 305602.1 12
266.1663 196818.5 8
267.1374 187851.3 7
267.1743 1707879.6 71
268.1827 181486.3 7
269.1536 207678.5 8
269.19 514248.2 21
273.1495 49670.4 2
273.1629 225173.2 9
276.1506 48197 2
279.1742 182375.7 7
281.1536 575185.9 24
281.19 1171372.2 48
285.1484 31876 1
285.185 330188.7 13
286.1924 95882.1 4
287.2004 179723.7 7
291.1743 1567502 65
294.1615 106042 4
297.1848 282130.1 11
299.1635 55212.9 2
299.2005 441319.3 18
309.1849 4851925.5 202
312.1712 56745 2
315.1952 99422.4 4
317.2102 34456.8 1
327.1955 4938088.5 206
345.2061 950286.5 39
369.2063 772171.1 32
387.2167 545699.8 22
405.2272 23883320 999
//
