ACCESSION: MSBNK-LCSB-LU072005
RECORD_TITLE: Trilostane; 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 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 9288
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9285
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.986 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 1071114.25
MS$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$SPLASH: splash10-014i-0930000000-8dcabcfd585acf3a025d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.65
55.0179 C3H3O+ 1 55.0178 0.8
55.0542 C4H7+ 1 55.0542 0.24
67.0542 C5H7+ 1 67.0542 -0.36
69.0699 C5H9+ 1 69.0699 -0.22
79.0542 C6H7+ 1 79.0542 0.28
81.0334 C5H5O+ 1 81.0335 -1.1
81.0698 C6H9+ 1 81.0699 -0.83
82.065 C5H8N+ 1 82.0651 -1.29
91.0542 C7H7+ 1 91.0542 0.02
93.0698 C7H9+ 1 93.0699 -0.76
95.0491 C6H7O+ 1 95.0491 -0.14
96.0808 C6H10N+ 1 96.0808 0.31
103.0543 C8H7+ 1 103.0542 0.36
105.0699 C8H9+ 1 105.0699 0.65
107.0491 C7H7O+ 1 107.0491 -0.71
107.0857 C8H11+ 1 107.0855 1.7
115.0542 C9H7+ 1 115.0542 0.18
116.062 C9H8+ 1 116.0621 -0.37
117.0699 C9H9+ 1 117.0699 0.12
118.0647 C8H8N+ 1 118.0651 -3.83
119.0856 C9H11+ 1 119.0855 0.31
121.1012 C9H13+ 1 121.1012 0.06
124.0393 C6H6NO2+ 1 124.0393 0.07
124.0755 C7H10NO+ 1 124.0757 -1.78
128.0621 C10H8+ 1 128.0621 0.54
129.0698 C10H9+ 1 129.0699 -0.5
130.0778 C10H10+ 1 130.0777 0.58
131.0856 C10H11+ 1 131.0855 0.6
133.0647 C9H9O+ 1 133.0648 -0.91
133.1011 C10H13+ 1 133.1012 -0.63
136.0757 C8H10NO+ 1 136.0757 0.43
138.0552 C7H8NO2+ 1 138.055 1.74
141.0698 C11H9+ 1 141.0699 -0.89
142.0778 C11H10+ 1 142.0777 0.75
143.0856 C11H11+ 1 143.0855 0.34
144.081 C10H10N+ 1 144.0808 1.22
145.1012 C11H13+ 1 145.1012 0.16
146.06 C9H8NO+ 1 146.06 0.04
146.0722 C10H10O+ 1 146.0726 -3.01
146.0964 C10H12N+ 1 146.0964 -0.33
147.0805 C10H11O+ 1 147.0804 0.25
147.1167 C11H15+ 1 147.1168 -0.53
153.0697 C12H9+ 1 153.0699 -1.01
154.0778 C12H10+ 1 154.0777 0.41
155.0855 C12H11+ 1 155.0855 0.03
156.0814 C11H10N+ 1 156.0808 3.79
156.0934 C12H12+ 1 156.0934 0.05
157.0887 C11H11N+ 1 157.0886 0.68
157.1013 C12H13+ 1 157.1012 0.95
158.0727 C11H10O+ 1 158.0726 0.44
159.0804 C11H11O+ 1 159.0804 -0.4
159.1167 C12H15+ 1 159.1168 -0.55
160.1121 C11H14N+ 1 160.1121 0.15
161.0953 C11H13O+ 1 161.0961 -4.91
165.0698 C13H9+ 1 165.0699 -0.34
166.0778 C13H10+ 1 166.0777 0.51
167.0855 C13H11+ 1 167.0855 -0.39
168.0809 C12H10N+ 1 168.0808 0.64
168.0934 C13H12+ 1 168.0934 -0.01
169.1013 C13H13+ 1 169.1012 0.46
170.0965 C12H12N+ 1 170.0964 0.4
171.0807 C12H11O+ 1 171.0804 1.79
171.1042 C12H13N+ 1 171.1043 -0.56
171.1169 C13H15+ 1 171.1168 0.22
172.1118 C12H14N+ 2 172.1121 -1.34
173.0594 C11H9O2+ 1 173.0597 -1.5
173.0837 C11H11NO+ 1 173.0835 0.93
173.0961 C12H13O+ 1 173.0961 0.21
178.0771 C14H10+ 1 178.0777 -3.12
179.0858 C14H11+ 1 179.0855 1.69
180.0933 C14H12+ 1 180.0934 -0.34
181.1011 C14H13+ 1 181.1012 -0.4
182.1092 C14H14+ 1 182.109 1.21
183.0679 C12H9NO+ 1 183.0679 0.03
183.0803 C13H11O+ 1 183.0804 -0.98
183.1167 C14H15+ 1 183.1168 -0.78
184.0759 C12H10NO+ 1 184.0757 0.88
185.0952 C13H13O+ 1 185.0961 -4.81
187.112 C13H15O+ 1 187.1117 1.56
188.1071 C12H14NO+ 1 188.107 0.37
191.0854 C15H11+ 1 191.0855 -0.84
192.093 C15H12+ 1 192.0934 -1.76
193.0846 C11H13O3+ 1 193.0859 -6.73
193.1009 C15H13+ 1 193.1012 -1.42
194.0963 C11H14O3+ 2 194.0937 13.15
194.1088 C15H14+ 1 194.109 -1.07
195.1167 C15H15+ 1 195.1168 -0.57
196.0759 C13H10NO+ 1 196.0757 1.3
196.1248 C15H16+ 1 196.1247 0.62
197.1325 C15H17+ 1 197.1325 0.1
198.0912 C13H12NO+ 1 198.0913 -0.51
199.0756 C13H11O2+ 1 199.0754 1
200.0705 C12H10NO2+ 1 200.0706 -0.64
200.107 C13H14NO+ 1 200.107 0.08
201.0783 C12H11NO2+ 1 201.0784 -0.54
202.0868 C12H12NO2+ 1 202.0863 2.51
206.109 C16H14+ 1 206.109 -0.13
207.1169 C16H15+ 1 207.1168 0.56
208.1124 C15H14N+ 2 208.1121 1.33
209.0959 C15H13O+ 1 209.0961 -0.89
210.1038 C15H14O+ 1 210.1039 -0.42
214.0864 C13H12NO2+ 1 214.0863 0.61
214.1588 C15H20N+ 2 214.159 -1.04
215.0943 C13H13NO2+ 1 215.0941 1.13
216.102 C13H14NO2+ 1 216.1019 0.23
224.1075 C15H14NO+ 1 224.107 2.43
224.1429 C16H18N+ 2 224.1434 -2.23
228.1378 C15H18NO+ 1 228.1383 -2.32
237.1142 C16H15NO+ 1 237.1148 -2.59
244.1333 C15H18NO2+ 1 244.1332 0.43
252.1384 C17H18NO+ 1 252.1383 0.49
268.1332 C17H18NO2+ 1 268.1332 0.12
270.1488 C17H20NO2+ 1 270.1489 -0.07
290.0961 C19H14O3+ 1 290.0937 8.28
291.0894 C18H13NO3+ 1 291.089 1.31
314.1731 C19H24NO3+ 1 314.1751 -6.29
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
53.0386 4699.4 6
55.0179 6547.1 9
55.0542 4951 7
67.0542 21358.5 31
69.0699 6316.4 9
79.0542 27945.5 41
81.0334 4696.4 6
81.0698 6912.5 10
82.065 3243.9 4
91.0542 73791.9 108
93.0698 7877.7 11
95.0491 5108.7 7
96.0808 15938.3 23
103.0543 9548.8 14
105.0699 105581.3 155
107.0491 4564.6 6
107.0857 3302.9 4
115.0542 41222.8 60
116.062 8422.5 12
117.0699 202844.6 297
118.0647 2801.3 4
119.0856 174967.2 256
121.1012 2667.6 3
124.0393 16797.2 24
124.0755 3495.1 5
128.0621 28506.5 41
129.0698 36103.9 53
130.0778 99105.6 145
131.0856 38266 56
133.0647 13619.5 19
133.1011 13380.7 19
136.0757 5584.4 8
138.0552 2717.3 3
141.0698 11247.6 16
142.0778 16946.4 24
143.0856 97041.6 142
144.081 5911.6 8
145.1012 357216.8 524
146.06 2514.6 3
146.0722 12352.3 18
146.0964 4329.7 6
147.0805 50661.1 74
147.1167 24544.3 36
153.0697 14899.7 21
154.0778 7601.4 11
155.0855 74679.6 109
156.0814 2452.6 3
156.0934 17112.5 25
157.0887 8436.6 12
157.1013 16501.8 24
158.0727 41802.4 61
159.0804 7136.9 10
159.1167 5080.3 7
160.1121 59308.4 87
161.0953 2722.5 3
165.0698 11164.9 16
166.0778 7361.4 10
167.0855 12971.9 19
168.0809 3185.5 4
168.0934 12856.9 18
169.1013 22920.8 33
170.0965 14368.6 21
171.0807 11006.4 16
171.1042 5791.3 8
171.1169 17329.8 25
172.1118 7130.9 10
173.0594 13149.1 19
173.0837 25333.7 37
173.0961 46337.7 68
178.0771 2705.3 3
179.0858 11435.9 16
180.0933 3505.2 5
181.1011 23021.5 33
182.1092 14709.2 21
183.0679 10999.7 16
183.0803 5550.4 8
183.1167 16308.3 23
184.0759 2623.7 3
185.0952 2385.3 3
187.112 3339.2 4
188.1071 72996.5 107
191.0854 5724.4 8
192.093 16582.1 24
193.0846 12010.3 17
193.1009 3841.8 5
194.0963 2702.6 3
194.1088 2800.8 4
195.1167 4663.5 6
196.0759 2780.5 4
196.1248 4195.5 6
197.1325 7770.5 11
198.0912 12336.7 18
199.0756 8295.5 12
200.0705 3746.5 5
200.107 4563.1 6
201.0783 5788.4 8
202.0868 3174.3 4
206.109 3961.4 5
207.1169 6361.7 9
208.1124 3249.4 4
209.0959 3033.5 4
210.1038 2128 3
214.0864 3459 5
214.1588 2529.2 3
215.0943 3693.9 5
216.102 680425.9 999
224.1075 3254.6 4
224.1429 2089.3 3
228.1378 3195.5 4
237.1142 3159 4
244.1333 53963.9 79
252.1384 2696 3
268.1332 3143.5 4
270.1488 6098.2 8
290.0961 2094.1 3
291.0894 2710.9 3
314.1731 2501.2 3
//
