ACCESSION: MSBNK-LCSB-LU072003
RECORD_TITLE: Trilostane; LC-ESI-QFT; MS2; CE: 45; 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 720
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9341
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9336
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Trilostane
CH$NAME: (1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H27NO3
CH$EXACT_MASS: 329.1991
CH$SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C[C@]35C)C#N)[C@@H]1CC[C@@H]2O
CH$IUPAC: InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3/t12-,13-,14-,15-,17+,18-,19+,20+/m0/s1
CH$LINK: CAS
13647-35-3
CH$LINK: CHEBI
32260
CH$LINK: KEGG
D01180
CH$LINK: PUBCHEM
CID:656583
CH$LINK: INCHIKEY
KVJXBPDAXMEYOA-CXANFOAXSA-N
CH$LINK: CHEMSPIDER
570949
AC$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 45
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$CHROMATOGRAPHY: RETENTION_TIME 16.986 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 330.2064
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 849254.5
MS$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$SPLASH: splash10-00r7-0291000000-74e9c5103d4f05718e34
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.25
79.0542 C6H7+ 1 79.0542 0.08
81.0698 C6H9+ 1 81.0699 -1.49
91.0543 C7H7+ 1 91.0542 0.77
96.0808 C6H10N+ 1 96.0808 -0.17
105.0697 C8H9+ 1 105.0699 -1.31
115.0544 C9H7+ 1 115.0542 1.18
117.0699 C9H9+ 1 117.0699 0.32
119.049 C8H7O+ 1 119.0491 -1.47
119.0855 C9H11+ 1 119.0855 0.19
124.0758 C7H10NO+ 1 124.0757 0.74
129.07 C10H9+ 1 129.0699 0.68
131.0855 C10H11+ 1 131.0855 0.13
133.0648 C9H9O+ 1 133.0648 -0.11
133.1012 C10H13+ 1 133.1012 -0.06
136.0758 C8H10NO+ 1 136.0757 0.88
143.0858 C11H11+ 1 143.0855 1.62
145.0649 C10H9O+ 1 145.0648 0.53
145.1012 C11H13+ 1 145.1012 0.05
146.0599 C9H8NO+ 1 146.06 -0.79
147.0804 C10H11O+ 1 147.0804 -0.06
147.1168 C11H15+ 1 147.1168 -0.12
155.0855 C12H11+ 1 155.0855 -0.46
157.1012 C12H13+ 1 157.1012 0.46
158.0726 C11H10O+ 1 158.0726 -0.14
159.0806 C11H11O+ 1 159.0804 1.13
159.1168 C12H15+ 1 159.1168 -0.07
161.0953 C11H13O+ 1 161.0961 -4.62
169.101 C13H13+ 1 169.1012 -0.8
171.0801 C12H11O+ 1 171.0804 -2.23
171.1167 C13H15+ 1 171.1168 -0.67
173.0598 C11H9O2+ 1 173.0597 0.53
173.0961 C12H13O+ 1 173.0961 0.21
175.1118 C12H15O+ 1 175.1117 0.5
181.101 C14H13+ 1 181.1012 -1.08
182.1094 C14H14+ 1 182.109 2.21
183.0806 C13H11O+ 1 183.0804 1.1
183.1169 C14H15+ 1 183.1168 0.3
185.0961 C13H13O+ 1 185.0961 0.22
185.1326 C14H17+ 1 185.1325 0.91
187.1118 C13H15O+ 1 187.1117 0.09
188.1071 C12H14NO+ 1 188.107 0.61
192.0932 C15H12+ 1 192.0934 -0.89
193.0845 C11H13O3+ 1 193.0859 -7.28
194.1091 C15H14+ 1 194.109 0.74
195.117 C15H15+ 1 195.1168 0.99
196.0761 C13H10NO+ 1 196.0757 1.93
196.125 C15H16+ 1 196.1247 1.95
197.1325 C15H17+ 1 197.1325 0.26
198.0915 C13H12NO+ 1 198.0913 0.64
199.1116 C14H15O+ 1 199.1117 -0.8
200.1069 C13H14NO+ 1 200.107 -0.23
201.091 C13H13O2+ 1 201.091 0.06
207.1169 C16H15+ 1 207.1168 0.19
209.1331 C16H17+ 1 209.1325 2.8
214.0862 C13H12NO2+ 1 214.0863 -0.11
214.1593 C15H20N+ 2 214.159 1.24
216.102 C13H14NO2+ 1 216.1019 0.37
224.1197 C16H16O+ 1 224.1196 0.45
224.1437 C16H18N+ 2 224.1434 1.44
225.1275 C16H17O+ 1 225.1274 0.68
225.1639 C17H21+ 1 225.1638 0.71
228.1022 C14H14NO2+ 1 228.1019 1.2
228.1392 C15H18NO+ 1 228.1383 3.77
235.1123 C17H15O+ 1 235.1117 2.19
235.1483 C18H19+ 1 235.1481 0.6
242.1541 C16H20NO+ 1 242.1539 0.67
242.1907 C17H24N+ 2 242.1903 1.39
244.1333 C15H18NO2+ 1 244.1332 0.37
252.1382 C17H18NO+ 1 252.1383 -0.18
253.1224 C17H17O2+ 1 253.1223 0.23
253.1587 C18H21O+ 1 253.1587 0.07
269.1411 C17H19NO2+ 1 269.141 0.42
270.1489 C17H20NO2+ 1 270.1489 0.16
286.144 C17H20NO3+ 1 286.1438 0.77
290.0973 C19H14O3+ 1 290.0937 12.17
298.1803 C19H24NO2+ 1 298.1802 0.48
302.1752 C18H24NO3+ 1 302.1751 0.36
330.2065 C20H28NO3+ 1 330.2064 0.32
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
67.0542 9388.3 15
79.0542 5321.1 8
81.0698 3766.9 6
91.0543 13012.3 21
96.0808 17488.1 28
105.0697 3085.3 5
115.0544 3673.8 5
117.0699 19033 30
119.049 3591.1 5
119.0855 18898.6 30
124.0758 11515.1 18
129.07 3343.6 5
131.0855 6494 10
133.0648 2620.5 4
133.1012 7052.8 11
136.0758 13908.8 22
143.0858 12735.1 20
145.0649 9195.9 14
145.1012 63816 103
146.0599 3601 5
147.0804 6396.6 10
147.1168 28735.6 46
155.0855 22874.9 37
157.1012 13470.7 21
158.0726 4761.8 7
159.0806 4092.2 6
159.1168 11173.9 18
161.0953 6147.5 9
169.101 12008.5 19
171.0801 4880.1 7
171.1167 21426.3 34
173.0598 40800.1 66
173.0961 54709.6 88
175.1118 5872.5 9
181.101 7108.9 11
182.1094 2716.2 4
183.0806 1963 3
183.1169 31995.8 52
185.0961 2614.2 4
185.1326 2927.5 4
187.1118 4205.8 6
188.1071 3050.3 4
192.0932 4336.8 7
193.0845 16465.4 26
194.1091 4164.5 6
195.117 4363.2 7
196.0761 6382.3 10
196.125 8041.3 13
197.1325 48134.1 78
198.0915 2338.7 3
199.1116 2883.1 4
200.1069 2257.7 3
201.091 51917.1 84
207.1169 18062.4 29
209.1331 12909.8 20
214.0862 8355.6 13
214.1593 6785 11
216.102 482751.8 784
224.1197 4884.9 7
224.1437 3674.9 5
225.1275 26721.3 43
225.1639 20368.3 33
228.1022 5430 8
228.1392 4248.6 6
235.1123 3774.7 6
235.1483 6878.4 11
242.1541 8265.1 13
242.1907 9769.1 15
244.1333 614403.9 999
252.1382 22697.9 36
253.1224 29839.8 48
253.1587 28988.9 47
269.1411 3822.2 6
270.1489 339164.3 551
286.144 4877.2 7
290.0973 2318.6 3
298.1803 435586.2 708
302.1752 74451.3 121
330.2065 222300.1 361
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