ACCESSION: MSBNK-LCSB-LU090406
RECORD_TITLE: Methylprednisolone; 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 904
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8731
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8728
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Methylprednisolone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H30O5
CH$EXACT_MASS: 374.2093
CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12
CH$IUPAC: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1
CH$LINK: CAS
83-43-2
CH$LINK: CHEBI
6888
CH$LINK: KEGG
D00407
CH$LINK: LIPIDMAPS
LMST02030178
CH$LINK: PUBCHEM
CID:6741
CH$LINK: INCHIKEY
VHRSUDSXCMQTMA-PJHHCJLFSA-N
CH$LINK: CHEMSPIDER
6485
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.827 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 375.2166
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4895518.8125
MS$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$SPLASH: splash10-00kf-3910000000-408cc81ed365b6a3b7aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.58
55.0179 C3H3O+ 1 55.0178 0.38
55.0543 C4H7+ 1 55.0542 0.51
65.0385 C5H5+ 1 65.0386 -1
67.0543 C5H7+ 1 67.0542 0.4
79.0542 C6H7+ 1 79.0542 -0.06
81.0698 C6H9+ 1 81.0699 -0.93
91.0542 C7H7+ 1 91.0542 0.09
93.0699 C7H9+ 1 93.0699 0.73
95.0492 C6H7O+ 1 95.0491 0.38
95.0854 C7H11+ 1 95.0855 -1.48
103.0542 C8H7+ 1 103.0542 0.22
105.0699 C8H9+ 1 105.0699 0.29
107.0491 C7H7O+ 1 107.0491 -0.48
107.0855 C8H11+ 1 107.0855 0.16
109.0648 C7H9O+ 1 109.0648 0.1
115.0542 C9H7+ 1 115.0542 -0.44
116.062 C9H8+ 1 116.0621 -0.4
117.07 C9H9+ 1 117.0699 1.07
119.0854 C9H11+ 1 119.0855 -0.99
121.0648 C8H9O+ 1 121.0648 -0.14
128.062 C10H8+ 1 128.0621 -0.61
129.0699 C10H9+ 1 129.0699 0.01
130.0776 C10H10+ 1 130.0777 -0.9
131.0492 C9H7O+ 1 131.0491 0.48
131.0855 C10H11+ 1 131.0855 0.07
132.0571 C9H8O+ 1 132.057 1.08
133.1013 C10H13+ 1 133.1012 1.15
135.0805 C9H11O+ 1 135.0804 0.57
141.0701 C11H9+ 1 141.0699 1.79
142.0778 C11H10+ 1 142.0777 0.62
143.0856 C11H11+ 1 143.0855 0.42
144.0569 C10H8O+ 1 144.057 -0.35
145.0647 C10H9O+ 1 145.0648 -0.33
145.1008 C11H13+ 1 145.1012 -2.39
146.0727 C10H10O+ 1 146.0726 0.63
147.0804 C10H11O+ 1 147.0804 -0.39
152.0617 C12H8+ 1 152.0621 -2.15
153.0699 C12H9+ 1 153.0699 0.28
155.0853 C12H11+ 1 155.0855 -1.26
158.0723 C11H10O+ 1 158.0726 -1.98
159.0805 C11H11O+ 1 159.0804 0.55
161.096 C11H13O+ 1 161.0961 -0.65
165.0697 C13H9+ 1 165.0699 -0.98
166.0776 C13H10+ 1 166.0777 -0.68
167.0855 C13H11+ 1 167.0855 -0.02
169.0644 C12H9O+ 1 169.0648 -2.36
170.0725 C12H10O+ 1 170.0726 -0.71
171.0805 C12H11O+ 1 171.0804 0.38
172.0882 C12H12O+ 1 172.0883 -0.13
178.0777 C14H10+ 1 178.0777 -0.17
179.086 C14H11+ 1 179.0855 2.41
181.0649 C13H9O+ 1 181.0648 0.69
183.0807 C13H11O+ 1 183.0804 1.64
185.096 C13H13O+ 1 185.0961 -0.48
190.078 C15H10+ 1 190.0777 1.74
191.0858 C15H11+ 1 191.0855 1.28
192.0935 C15H12+ 1 192.0934 0.58
193.1012 C15H13+ 1 193.1012 0.12
195.0806 C14H11O+ 1 195.0804 0.6
196.0883 C14H12O+ 1 196.0883 0.16
197.0961 C14H13O+ 1 197.0961 -0.13
203.0853 C16H11+ 1 203.0855 -1.08
205.1009 C16H13+ 1 205.1012 -1.39
207.0806 C15H11O+ 1 207.0804 0.79
208.0884 C15H12O+ 1 208.0883 0.88
209.0961 C15H13O+ 1 209.0961 0.03
210.1039 C15H14O+ 1 210.1039 -0.23
215.0856 C17H11+ 1 215.0855 0.49
217.1019 C17H13+ 1 217.1012 3.42
220.0888 C16H12O+ 1 220.0883 2.31
221.096 C16H13O+ 1 221.0961 -0.23
223.1114 C16H15O+ 1 223.1117 -1.41
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
53.0386 5684.8 104
55.0179 3706.5 68
55.0543 5114.9 94
65.0385 3775.8 69
67.0543 9061.4 167
79.0542 13551.5 249
81.0698 7031.3 129
91.0542 54198.1 999
93.0699 10086.8 185
95.0492 12311.3 226
95.0854 1861.7 34
103.0542 5507 101
105.0699 31629.8 583
107.0491 3739.8 68
107.0855 4731.9 87
109.0648 3738.2 68
115.0542 22501.4 414
116.062 5493.9 101
117.07 9261.8 170
119.0854 6046.1 111
121.0648 24550.9 452
128.062 13879.1 255
129.0699 11145 205
130.0776 3571.1 65
131.0492 5959.3 109
131.0855 4705 86
132.0571 3543.4 65
133.1013 3320.5 61
135.0805 5548.6 102
141.0701 11816.2 217
142.0778 12126.4 223
143.0856 2720.9 50
144.0569 4180.9 77
145.0647 11705 215
145.1008 1943.6 35
146.0727 8467.2 156
147.0804 1897.4 34
152.0617 4754.7 87
153.0699 4883.4 90
155.0853 4890.6 90
158.0723 7861.8 144
159.0805 4322.5 79
161.096 3661.6 67
165.0697 15286.5 281
166.0776 4867.8 89
167.0855 4139.7 76
169.0644 5202.5 95
170.0725 3910.8 72
171.0805 7038.9 129
172.0882 5546.1 102
178.0777 11222.9 206
179.086 8336.9 153
181.0649 8689.4 160
183.0807 4476.7 82
185.096 6123.4 112
190.078 2737.9 50
191.0858 4784.7 88
192.0935 1839.9 33
193.1012 4580 84
195.0806 14291.1 263
196.0883 3390.9 62
197.0961 3440.3 63
203.0853 5104.5 94
205.1009 2943.9 54
207.0806 5465.7 100
208.0884 5323.4 98
209.0961 10972 202
210.1039 2523.6 46
215.0856 2271.8 41
217.1019 1856.8 34
220.0888 2152.4 39
221.096 5076.2 93
223.1114 3857.9 71
//
