ACCESSION: MSBNK-LCSB-LU065406
RECORD_TITLE: Cyclopamine; 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 654
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 7958
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7956
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Cyclopamine
CH$NAME: (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C27H41NO2
CH$EXACT_MASS: 411.3137
CH$SMILES: C[C@@H]1[C@@H]2NC[C@@H](C)C[C@H]2O[C@]11CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC2=C1C
CH$IUPAC: InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1
CH$LINK: CAS
4449-51-8
CH$LINK: CHEBI
4021
CH$LINK: KEGG
C10798
CH$LINK: PUBCHEM
CID:442972
CH$LINK: INCHIKEY
QASFUMOKHFSJGL-LAFRSMQTSA-N
CH$LINK: CHEMSPIDER
391275
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.350 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 412.321
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8544107.5
MS$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$SPLASH: splash10-067l-9600000000-7896a42711377875522c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.09
53.0386 C4H5+ 1 53.0386 -0.21
53.9975 C2NO+ 1 53.9974 1.49
54.0338 C3H4N+ 1 54.0338 -0.01
55.0178 C3H3O+ 1 55.0178 -0.44
55.0542 C4H7+ 1 55.0542 -0.18
56.0495 C3H6N+ 1 56.0495 -0.45
57.0335 C3H5O+ 1 57.0335 -0.05
57.0699 C4H9+ 1 57.0699 -0.13
58.0287 C2H4NO+ 1 58.0287 -0.24
58.0651 C3H8N+ 1 58.0651 0.28
65.0385 C5H5+ 1 65.0386 -0.49
67.0542 C5H7+ 1 67.0542 -0.82
68.0494 C4H6N+ 1 68.0495 -0.7
69.0335 C4H5O+ 1 69.0335 -0.32
69.0574 C4H7N+ 1 69.0573 1.48
69.0698 C5H9+ 1 69.0699 -0.99
70.0651 C4H8N+ 1 70.0651 -0.53
72.0444 C3H6NO+ 1 72.0444 -0.34
77.0385 C6H5+ 1 77.0386 -0.43
79.0542 C6H7+ 1 79.0542 -0.4
80.0494 C5H6N+ 1 80.0495 -0.69
80.0619 C6H8+ 1 80.0621 -2.06
81.0573 C5H7N+ 1 81.0573 -0.23
81.0698 C6H9+ 1 81.0699 -0.45
82.0651 C5H8N+ 1 82.0651 -0.08
83.0491 C5H7O+ 1 83.0491 -0.98
83.0858 C6H11+ 1 83.0855 3.24
84.0808 C5H10N+ 1 84.0808 -0.09
85.0648 C5H9O+ 1 85.0648 -0.43
91.0542 C7H7+ 1 91.0542 -0.15
92.0621 C7H8+ 1 92.0621 0.45
93.0699 C7H9+ 1 93.0699 -0.19
94.0651 C6H8N+ 1 94.0651 0.19
94.0777 C7H10+ 1 94.0777 -0.08
95.0491 C6H7O+ 1 95.0491 -0.3
95.0855 C7H11+ 1 95.0855 -0.23
96.0807 C6H10N+ 1 96.0808 -0.41
97.0649 C6H9O+ 1 97.0648 1.17
98.0965 C6H12N+ 1 98.0964 0.35
102.0911 C5H12NO+ 1 102.0913 -1.93
103.0542 C8H7+ 1 103.0542 -0.15
105.0699 C8H9+ 1 105.0699 -0.01
107.0854 C8H11+ 1 107.0855 -0.72
109.0648 C7H9O+ 1 109.0648 0.21
109.1012 C8H13+ 1 109.1012 0.14
110.0965 C7H12N+ 1 110.0964 0.89
112.0756 C6H10NO+ 1 112.0757 -0.68
112.112 C7H14N+ 1 112.1121 -0.35
114.0914 C6H12NO+ 1 114.0913 0.13
115.0542 C9H7+ 1 115.0542 -0.21
116.062 C9H8+ 1 116.0621 -0.18
117.0698 C9H9+ 1 117.0699 -0.34
118.0776 C9H10+ 1 118.0777 -1.27
119.0855 C9H11+ 1 119.0855 0.06
121.0648 C8H9O+ 1 121.0648 0.26
121.101 C9H13+ 1 121.1012 -1.39
123.0802 C8H11O+ 1 123.0804 -1.97
124.1121 C8H14N+ 1 124.1121 0.37
128.062 C10H8+ 1 128.0621 -0.41
129.0698 C10H9+ 1 129.0699 -0.62
130.0777 C10H10+ 1 130.0777 -0.01
131.0855 C10H11+ 1 131.0855 -0.22
132.0935 C10H12+ 1 132.0934 1.19
133.1011 C10H13+ 1 133.1012 -0.52
140.1071 C8H14NO+ 1 140.107 0.71
141.0698 C11H9+ 1 141.0699 -0.56
142.0777 C11H10+ 1 142.0777 0
143.0856 C11H11+ 1 143.0855 0.23
144.0933 C11H12+ 1 144.0934 -0.18
145.1011 C11H13+ 1 145.1012 -0.26
147.1169 C11H15+ 1 147.1168 0.71
148.1121 C10H14N+ 1 148.1121 0.33
150.1277 C10H16N+ 1 150.1277 -0.24
153.0698 C12H9+ 1 153.0699 -0.61
154.0776 C12H10+ 1 154.0777 -0.58
155.0855 C12H11+ 1 155.0855 -0.36
156.0933 C12H12+ 1 156.0934 -0.24
157.1011 C12H13+ 1 157.1012 -0.22
158.1091 C12H14+ 1 158.109 0.87
159.1168 C12H15+ 1 159.1168 0.02
165.0699 C13H9+ 1 165.0699 -0.06
166.0776 C13H10+ 1 166.0777 -0.69
167.0855 C13H11+ 1 167.0855 -0.21
168.0934 C13H12+ 1 168.0934 0.08
169.1012 C13H13+ 1 169.1012 -0.08
170.1091 C13H14+ 1 170.109 0.66
171.1169 C13H15+ 1 171.1168 0.49
173.1322 C13H17+ 1 173.1325 -1.51
178.0775 C14H10+ 1 178.0777 -0.97
179.0855 C14H11+ 1 179.0855 -0.01
180.0933 C14H12+ 1 180.0934 -0.42
181.1012 C14H13+ 1 181.1012 0.02
182.1092 C14H14+ 1 182.109 1.21
183.1167 C14H15+ 1 183.1168 -0.45
184.1248 C14H16+ 1 184.1247 0.65
185.1331 C14H17+ 1 185.1325 3.39
191.0857 C15H11+ 1 191.0855 0.84
192.0933 C15H12+ 1 192.0934 -0.1
193.1013 C15H13+ 1 193.1012 0.56
194.1088 C15H14+ 1 194.109 -1.23
195.117 C15H15+ 1 195.1168 0.91
197.1327 C15H17+ 1 197.1325 1.18
198.1403 C15H18+ 1 198.1403 -0.11
205.1013 C16H13+ 1 205.1012 0.81
206.109 C16H14+ 1 206.109 0.16
207.1172 C16H15+ 1 207.1168 1.81
208.1251 C16H16+ 1 208.1247 1.98
209.1326 C16H17+ 1 209.1325 0.46
211.1485 C16H19+ 1 211.1481 1.96
217.1014 C17H13+ 1 217.1012 0.93
219.1164 C17H15+ 1 219.1168 -1.81
221.133 C17H17+ 1 221.1325 2.33
223.1478 C17H19+ 1 223.1481 -1.39
235.1476 C18H19+ 1 235.1481 -2.19
249.1643 C19H21+ 1 249.1638 2.04
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
53.0022 60610.9 42
53.0386 71380.1 49
53.9975 9281.6 6
54.0338 19099.1 13
55.0178 15508.2 10
55.0542 284011.9 198
56.0495 24200.4 16
57.0335 18534 12
57.0699 136133.3 95
58.0287 18859.7 13
58.0651 15157.4 10
65.0385 148475.8 103
67.0542 1429342.4 999
68.0494 41596.2 29
69.0335 10510.2 7
69.0574 15183.1 10
69.0698 103765.7 72
70.0651 103752.3 72
72.0444 39447.7 27
77.0385 13366 9
79.0542 449190.8 313
80.0494 107532.7 75
80.0619 12737 8
81.0573 97409.9 68
81.0698 449098.7 313
82.0651 36348.4 25
83.0491 37698.4 26
83.0858 3448 2
84.0808 443271.8 309
85.0648 181958 127
91.0542 486473.9 340
92.0621 4549.9 3
93.0699 120173.9 83
94.0651 34341.7 24
94.0777 13151.4 9
95.0491 88977.4 62
95.0855 36776.7 25
96.0807 125828.9 87
97.0649 7845.2 5
98.0965 18209.6 12
102.0911 2871.3 2
103.0542 43947 30
105.0699 470791.8 329
107.0854 87523.1 61
109.0648 22085.4 15
109.1012 95987.9 67
110.0965 10322.7 7
112.0756 21806.8 15
112.112 3616.5 2
114.0914 188973.6 132
115.0542 85452.9 59
116.062 28224.9 19
117.0698 170230.5 118
118.0776 13028.6 9
119.0855 136647.5 95
121.0648 8481.8 5
121.101 20840.4 14
123.0802 12944.2 9
124.1121 8868.8 6
128.062 157043.6 109
129.0698 175410.2 122
130.0777 92495.2 64
131.0855 130891.9 91
132.0935 4866.4 3
133.1011 61598.9 43
140.1071 3852.4 2
141.0698 135534.7 94
142.0777 237018.6 165
143.0856 140115.2 97
144.0933 46275 32
145.1011 91743.7 64
147.1169 5762.2 4
148.1121 7841.8 5
150.1277 3083.6 2
153.0698 42920.9 29
154.0776 31193.4 21
155.0855 100099.9 69
156.0933 75154.3 52
157.1011 100032.6 69
158.1091 9514.1 6
159.1168 34024.4 23
165.0699 44837.3 31
166.0776 26432.7 18
167.0855 52470.2 36
168.0934 27331.6 19
169.1012 62128.1 43
170.1091 16391.2 11
171.1169 29812.6 20
173.1322 6169.2 4
178.0775 12054.5 8
179.0855 40126.4 28
180.0933 16088.4 11
181.1012 46503.3 32
182.1092 14270.3 9
183.1167 27077.1 18
184.1248 4149.3 2
185.1331 5463.4 3
191.0857 10203.2 7
192.0933 10029 7
193.1013 26904.8 18
194.1088 12506.5 8
195.117 21006.3 14
197.1327 9861.3 6
198.1403 2751.9 1
205.1013 10166.3 7
206.109 7006.9 4
207.1172 12078.8 8
208.1251 5426.9 3
209.1326 10715.9 7
211.1485 3143.2 2
217.1014 5110.7 3
219.1164 3658.3 2
221.133 7454.3 5
223.1478 3288.7 2
235.1476 4680.3 3
249.1643 4051.3 2
//
