ACCESSION: MSBNK-LCSB-LU072004
RECORD_TITLE: Trilostane; LC-ESI-QFT; MS2; CE: 60; 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 9297
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9293
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 1239290.375
MS$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$SPLASH: splash10-014i-0690000000-1640f5d7b37f0e894d7e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.018 C3H3O+ 1 55.0178 2.12
55.0543 C4H7+ 1 55.0542 0.79
65.0386 C5H5+ 1 65.0386 0.92
67.0542 C5H7+ 1 67.0542 0.09
69.0698 C5H9+ 1 69.0699 -0.99
79.0542 C6H7+ 1 79.0542 -0.11
81.0334 C5H5O+ 1 81.0335 -0.82
81.0699 C6H9+ 1 81.0699 0.02
82.0649 C5H8N+ 1 82.0651 -3.24
91.0542 C7H7+ 1 91.0542 0.1
93.0699 C7H9+ 1 93.0699 0.71
95.0492 C6H7O+ 1 95.0491 0.83
96.0809 C6H10N+ 1 96.0808 0.86
103.0541 C8H7+ 1 103.0542 -1.34
105.07 C8H9+ 1 105.0699 0.94
107.049 C7H7O+ 1 107.0491 -1
107.0858 C8H11+ 1 107.0855 2.63
115.0542 C9H7+ 1 115.0542 -0.55
117.0699 C9H9+ 1 117.0699 0.58
119.0493 C8H7O+ 1 119.0491 1.48
119.0856 C9H11+ 1 119.0855 0.89
121.1015 C9H13+ 1 121.1012 2.39
124.0393 C6H6NO2+ 1 124.0393 0.32
124.0758 C7H10NO+ 1 124.0757 1.05
128.0622 C10H8+ 1 128.0621 0.78
129.0699 C10H9+ 1 129.0699 0.33
130.0778 C10H10+ 1 130.0777 0.46
131.0856 C10H11+ 1 131.0855 0.83
133.0649 C9H9O+ 1 133.0648 0.47
133.1012 C10H13+ 1 133.1012 0.17
136.0759 C8H10NO+ 1 136.0757 1.66
138.0552 C7H8NO2+ 1 138.055 1.63
142.0781 C11H10+ 1 142.0777 2.57
143.0857 C11H11+ 1 143.0855 0.98
145.0651 C10H9O+ 1 145.0648 1.9
145.1013 C11H13+ 1 145.1012 0.68
146.0604 C9H8NO+ 1 146.06 2.13
146.073 C10H10O+ 1 146.0726 2.32
146.0968 C10H12N+ 1 146.0964 2.6
147.0804 C10H11O+ 1 147.0804 0.04
147.1169 C11H15+ 1 147.1168 0.3
153.0698 C12H9+ 1 153.0699 -0.41
154.0779 C12H10+ 1 154.0777 1.5
155.0856 C12H11+ 1 155.0855 0.43
156.0935 C12H12+ 1 156.0934 0.74
157.089 C11H11N+ 1 157.0886 2.62
157.1013 C12H13+ 1 157.1012 0.85
158.0728 C11H10O+ 1 158.0726 1.31
159.0806 C11H11O+ 1 159.0804 0.75
159.117 C12H15+ 1 159.1168 0.79
160.112 C11H14N+ 1 160.1121 -0.32
161.0956 C11H13O+ 1 161.0961 -3.3
165.0699 C13H9+ 1 165.0699 -0.06
166.0779 C13H10+ 1 166.0777 0.97
167.0856 C13H11+ 1 167.0855 0.43
168.0933 C13H12+ 1 168.0934 -0.28
169.1011 C13H13+ 1 169.1012 -0.17
170.0965 C12H12N+ 1 170.0964 0.31
171.0805 C12H11O+ 1 171.0804 0.09
171.1038 C12H13N+ 2 171.1043 -2.79
171.1168 C13H15+ 1 171.1168 0.13
172.1121 C12H14N+ 1 172.1121 0.08
173.0599 C11H9O2+ 1 173.0597 1.06
173.0832 C11H11NO+ 1 173.0835 -1.71
173.0962 C12H13O+ 1 173.0961 0.57
175.1118 C12H15O+ 1 175.1117 0.16
179.0854 C14H11+ 1 179.0855 -0.78
180.0939 C14H12+ 1 180.0934 3.14
181.1016 C14H13+ 1 181.1012 2.13
182.1093 C14H14+ 1 182.109 1.46
183.0679 C12H9NO+ 1 183.0679 -0.05
183.0807 C13H11O+ 1 183.0804 1.27
183.1171 C14H15+ 1 183.1168 1.39
185.0964 C13H13O+ 1 185.0961 1.79
185.1329 C14H17+ 1 185.1325 2.07
187.1118 C13H15O+ 1 187.1117 0.34
188.1071 C12H14NO+ 1 188.107 0.53
191.0855 C15H11+ 1 191.0855 -0.04
192.0937 C15H12+ 1 192.0934 1.65
193.085 C11H13O3+ 1 193.0859 -4.99
193.1006 C15H13+ 1 193.1012 -3.08
194.1095 C15H14+ 1 194.109 2.47
195.117 C15H15+ 1 195.1168 1.07
196.0759 C13H10NO+ 1 196.0757 0.99
196.1251 C15H16+ 1 196.1247 2.1
197.1328 C15H17+ 1 197.1325 1.49
198.0914 C13H12NO+ 1 198.0913 0.41
199.0755 C13H11O2+ 1 199.0754 0.54
199.1119 C14H15O+ 1 199.1117 0.57
200.1072 C13H14NO+ 1 200.107 1.07
201.0808 C12H11NO2+ 1 201.0784 11.76
201.0909 C13H13O2+ 1 201.091 -0.32
202.0864 C12H12NO2+ 1 202.0863 0.55
205.1013 C16H13+ 1 205.1012 0.66
206.1089 C16H14+ 1 206.109 -0.5
207.1169 C16H15+ 1 207.1168 0.26
209.0958 C15H13O+ 1 209.0961 -1.61
209.1329 C16H17+ 1 209.1325 2.07
210.1044 C15H14O+ 1 210.1039 2.49
214.086 C13H12NO2+ 1 214.0863 -1.17
214.159 C15H20N+ 2 214.159 -0.26
215.0945 C13H13NO2+ 1 215.0941 1.91
216.102 C13H14NO2+ 1 216.1019 0.66
224.1078 C15H14NO+ 1 224.107 3.66
224.1199 C16H16O+ 1 224.1196 1.6
224.144 C16H18N+ 2 224.1434 2.74
225.128 C16H17O+ 1 225.1274 2.57
225.1641 C17H21+ 1 225.1638 1.32
228.1021 C14H14NO2+ 1 228.1019 0.73
228.1384 C15H18NO+ 1 228.1383 0.56
235.1116 C17H15O+ 1 235.1117 -0.8
235.1486 C18H19+ 1 235.1481 1.89
237.115 C16H15NO+ 1 237.1148 0.95
242.1539 C16H20NO+ 1 242.1539 -0.28
242.1904 C17H24N+ 2 242.1903 0.25
244.1334 C15H18NO2+ 1 244.1332 0.74
252.1386 C17H18NO+ 1 252.1383 1.09
253.1224 C17H17O2+ 1 253.1223 0.53
253.159 C18H21O+ 1 253.1587 1.28
268.1341 C17H18NO2+ 1 268.1332 3.19
269.1416 C17H19NO2+ 1 269.141 2.01
270.1489 C17H20NO2+ 1 270.1489 0.27
286.143 C17H20NO3+ 1 286.1438 -2.85
290.0975 C19H14O3+ 1 290.0937 13.01
298.1805 C19H24NO2+ 1 298.1802 1.3
302.1748 C18H24NO3+ 1 302.1751 -0.75
314.1738 C19H24NO3+ 1 314.1751 -4.06
330.2062 C20H28NO3+ 1 330.2064 -0.6
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
55.018 3394.2 2
55.0543 3350.3 2
65.0386 2345.1 1
67.0542 20696.8 15
69.0698 3517 2
79.0542 18132.3 13
81.0334 2349.5 1
81.0699 13750.7 10
82.0649 2387.2 1
91.0542 31690.5 23
93.0699 4897.3 3
95.0492 4044.4 3
96.0809 25367.2 19
103.0541 3009.8 2
105.07 31221.9 23
107.049 4537 3
107.0858 2628 1
115.0542 16022.8 12
117.0699 116762.3 88
119.0493 4983.2 3
119.0856 92152 69
121.1015 3598.2 2
124.0393 6627.6 4
124.0758 9666 7
128.0622 6323.4 4
129.0699 15467.5 11
130.0778 17295.3 13
131.0856 25303.1 19
133.0649 7860.3 5
133.1012 14691.2 11
136.0759 11799.6 8
138.0552 3734.3 2
142.0781 3940.3 2
143.0857 57730.7 43
145.0651 22474.9 16
145.1013 271592.6 204
146.0604 4679.8 3
146.073 3316.2 2
146.0968 2504.5 1
147.0804 27451.2 20
147.1169 43899.6 33
153.0698 2690.8 2
154.0779 2607.9 1
155.0856 74301.6 56
156.0935 10027 7
157.089 3666.4 2
157.1013 23515.4 17
158.0728 18921.1 14
159.0806 7126.3 5
159.117 14118.4 10
160.112 24574.3 18
161.0956 6957.5 5
165.0699 5156.7 3
166.0779 3409 2
167.0856 8854.9 6
168.0933 4965.4 3
169.1011 24205.7 18
170.0965 8142.6 6
171.0805 11764 8
171.1038 3703.8 2
171.1168 30742.4 23
172.1121 10342.5 7
173.0599 43004.4 32
173.0832 6841.4 5
173.0962 71881.9 54
175.1118 5285.6 3
179.0854 6472.2 4
180.0939 2801.5 2
181.1016 21349 16
182.1093 15799.7 11
183.0679 3771.2 2
183.0807 5649.9 4
183.1171 38551.1 29
185.0964 2561.9 1
185.1329 2602.9 1
187.1118 2907 2
188.1071 40018.1 30
191.0855 2188.9 1
192.0937 12441 9
193.085 14075.2 10
193.1006 5153.2 3
194.1095 5387.4 4
195.117 6359.7 4
196.0759 8843.1 6
196.1251 14367.2 10
197.1328 38859.2 29
198.0914 7752.7 5
199.0755 2734.2 2
199.1119 5125.3 3
200.1072 8697.9 6
201.0808 3576.7 2
201.0909 15179.2 11
202.0864 3150.7 2
205.1013 2757.7 2
206.1089 5572.2 4
207.1169 14367.8 10
209.0958 2143.2 1
209.1329 6140.3 4
210.1044 5781.7 4
214.086 4346.1 3
214.159 4508.6 3
215.0945 4999.8 3
216.102 1325045.9 999
224.1078 3671.8 2
224.1199 7650.7 5
224.144 4603.4 3
225.128 12974.9 9
225.1641 7846.1 5
228.1021 9185.4 6
228.1384 4051.6 3
235.1116 2110.8 1
235.1486 2637.2 1
237.115 5127 3
242.1539 3773 2
242.1904 3775 2
244.1334 412166 310
252.1386 8204.7 6
253.1224 6442.7 4
253.159 4503 3
268.1341 3329.5 2
269.1416 2127.2 1
270.1489 91202.1 68
286.143 5321.5 4
290.0975 4295.9 3
298.1805 41579.1 31
302.1748 3184.2 2
314.1738 4507.1 3
330.2062 6040.3 4
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