ACCESSION: MSBNK-LCSB-LU090405
RECORD_TITLE: Methylprednisolone; LC-ESI-QFT; MS2; CE: 75; 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 8721
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8719
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 4683353.875
MS$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$SPLASH: splash10-0a4l-2910000000-6ac0f32aee4c477ddebe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 1.45
55.0179 C3H3O+ 1 55.0178 1.56
55.0543 C4H7+ 1 55.0542 1.61
65.0383 C5H5+ 1 65.0386 -3.93
67.0542 C5H7+ 1 67.0542 0.06
79.0543 C6H7+ 1 79.0542 0.91
81.0699 C6H9+ 1 81.0699 0.01
83.0491 C5H7O+ 1 83.0491 -0.96
91.0543 C7H7+ 1 91.0542 0.26
93.0699 C7H9+ 1 93.0699 0.48
95.0493 C6H7O+ 1 95.0491 1.18
95.0855 C7H11+ 1 95.0855 -0.44
103.0543 C8H7+ 1 103.0542 1.18
105.0699 C8H9+ 1 105.0699 0.51
107.0493 C7H7O+ 1 107.0491 1.66
107.0855 C8H11+ 1 107.0855 0.16
109.0649 C7H9O+ 1 109.0648 1.01
115.0542 C9H7+ 1 115.0542 0.02
116.0623 C9H8+ 1 116.0621 2.56
117.0698 C9H9+ 1 117.0699 -0.43
119.0856 C9H11+ 1 119.0855 0.23
121.0649 C8H9O+ 1 121.0648 0.93
128.0621 C10H8+ 1 128.0621 0.11
129.0699 C10H9+ 1 129.0699 0.13
130.0779 C10H10+ 1 130.0777 1.21
131.0491 C9H7O+ 1 131.0491 -0.45
131.0858 C10H11+ 1 131.0855 2.28
132.0571 C9H8O+ 1 132.057 1.08
133.0648 C9H9O+ 1 133.0648 0.41
133.1012 C10H13+ 1 133.1012 -0.11
135.0806 C9H11O+ 1 135.0804 1.25
141.0701 C11H9+ 1 141.0699 1.79
142.0777 C11H10+ 1 142.0777 -0.03
143.0856 C11H11+ 1 143.0855 0.31
144.0574 C10H8O+ 1 144.057 3.35
145.0649 C10H9O+ 1 145.0648 0.93
145.1012 C11H13+ 1 145.1012 0.14
146.0726 C10H10O+ 1 146.0726 -0.1
147.0805 C10H11O+ 1 147.0804 0.23
152.0622 C12H8+ 1 152.0621 0.66
153.0702 C12H9+ 1 153.0699 1.87
155.0854 C12H11+ 1 155.0855 -0.86
157.1015 C12H13+ 1 157.1012 2.01
158.0728 C11H10O+ 1 158.0726 0.91
159.0805 C11H11O+ 1 159.0804 0.16
160.0884 C11H12O+ 1 160.0883 1.14
161.0962 C11H13O+ 1 161.0961 0.96
165.07 C13H9+ 1 165.0699 0.59
166.0779 C13H10+ 1 166.0777 0.97
167.0858 C13H11+ 1 167.0855 1.72
169.0651 C12H9O+ 1 169.0648 1.97
170.0724 C12H10O+ 1 170.0726 -1.07
171.0807 C12H11O+ 1 171.0804 1.36
172.0883 C12H12O+ 1 172.0883 0.13
173.0961 C12H13O+ 1 173.0961 -0.2
178.0777 C14H10+ 1 178.0777 0.26
179.0857 C14H11+ 1 179.0855 0.79
181.0648 C13H9O+ 1 181.0648 -0.15
181.1013 C14H13+ 1 181.1012 0.9
183.0807 C13H11O+ 1 183.0804 1.47
185.0962 C13H13O+ 1 185.0961 0.51
187.1116 C13H15O+ 1 187.1117 -0.76
190.0778 C15H10+ 1 190.0777 0.46
191.0853 C15H11+ 1 191.0855 -1.2
192.0932 C15H12+ 1 192.0934 -1.01
193.1013 C15H13+ 1 193.1012 0.68
195.0803 C14H11O+ 1 195.0804 -0.57
196.0887 C14H12O+ 1 196.0883 2.34
197.0961 C14H13O+ 1 197.0961 -0.05
203.0857 C16H11+ 1 203.0855 1.02
205.1009 C16H13+ 1 205.1012 -1.39
207.0807 C15H11O+ 1 207.0804 1.3
208.0885 C15H12O+ 1 208.0883 0.96
209.0962 C15H13O+ 1 209.0961 0.61
210.1044 C15H14O+ 1 210.1039 2.31
211.1121 C15H15O+ 1 211.1117 1.67
215.0864 C17H11+ 1 215.0855 4.04
217.1014 C17H13+ 1 217.1012 1.1
220.088 C16H12O+ 1 220.0883 -1.16
221.0962 C16H13O+ 1 221.0961 0.32
222.1046 C16H14O+ 1 222.1039 3.23
223.1117 C16H15O+ 1 223.1117 0.03
235.1115 C17H15O+ 1 235.1117 -0.94
236.1203 C17H16O+ 1 236.1196 2.96
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
53.0387 4472 108
55.0179 5059.9 122
55.0543 5413.9 131
65.0383 2211.3 53
67.0542 7418.3 180
79.0543 14021.9 340
81.0699 6481.9 157
83.0491 2101 50
91.0543 39018.4 947
93.0699 14905.8 361
95.0493 8638.3 209
95.0855 2318.1 56
103.0543 3241.4 78
105.0699 41156.6 999
107.0493 4793 116
107.0855 14121.6 342
109.0649 3924.5 95
115.0542 19225 466
116.0623 2631.8 63
117.0698 13362.1 324
119.0856 10085.6 244
121.0649 32356.3 785
128.0621 7097.2 172
129.0699 12342.2 299
130.0779 3384.2 82
131.0491 2929.8 71
131.0858 9849.4 239
132.0571 2340.5 56
133.0648 2731.1 66
133.1012 7184.6 174
135.0806 15813.9 383
141.0701 6144.9 149
142.0777 11861.5 287
143.0856 4248.9 103
144.0574 4885.7 118
145.0649 14763.4 358
145.1012 5983.9 145
146.0726 12391 300
147.0805 6404.5 155
152.0622 3516.6 85
153.0702 2785.1 67
155.0854 4471.6 108
157.1015 5900.4 143
158.0728 15407.1 373
159.0805 14812.7 359
160.0884 2457.5 59
161.0962 18882.8 458
165.07 7081.8 171
166.0779 4449.2 107
167.0858 3473 84
169.0651 2531.6 61
170.0724 3317.3 80
171.0807 12842.7 311
172.0883 8121.2 197
173.0961 3176.1 77
178.0777 7548.8 183
179.0857 7422.8 180
181.0648 7383.9 179
181.1013 2346.8 56
183.0807 4225.3 102
185.0962 15558.6 377
187.1116 3301.3 80
190.0778 2259.8 54
191.0853 2832.3 68
192.0932 2738.5 66
193.1013 8950.5 217
195.0803 12896.8 313
196.0887 10054.7 244
197.0961 4480.6 108
203.0857 3648.6 88
205.1009 4019.2 97
207.0807 4062.3 98
208.0885 7548.4 183
209.0962 17795.2 431
210.1044 6030.9 146
211.1121 5725.6 138
215.0864 2376.4 57
217.1014 2101.8 51
220.088 2657 64
221.0962 6351.2 154
222.1046 4418.5 107
223.1117 9769.8 237
235.1115 4372.4 106
236.1203 3795 92
//
