ACCESSION: MSBNK-LCSB-LU065403
RECORD_TITLE: Cyclopamine; 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 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 8041
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8038
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 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$CHROMATOGRAPHY: RETENTION_TIME 15.350 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 8551359
MS$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$SPLASH: splash10-08gi-3910000000-86a579a3897364deb93d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.23
53.0387 C4H5+ 1 53.0386 1.73
55.0178 C3H3O+ 1 55.0178 -1
55.0542 C4H7+ 1 55.0542 -1.01
56.0494 C3H6N+ 1 56.0495 -0.65
57.0335 C3H5O+ 1 57.0335 0.22
57.0698 C4H9+ 1 57.0699 -0.93
58.0287 C2H4NO+ 1 58.0287 -1.48
58.0651 C3H8N+ 1 58.0651 -0.25
65.0385 C5H5+ 1 65.0386 -0.96
67.0541 C5H7+ 1 67.0542 -1.16
68.0494 C4H6N+ 1 68.0495 -1.82
69.0335 C4H5O+ 1 69.0335 -0.54
69.0574 C4H7N+ 1 69.0573 1.37
69.0698 C5H9+ 1 69.0699 -1.1
70.065 C4H8N+ 1 70.0651 -1.4
72.0444 C3H6NO+ 1 72.0444 0.19
77.0387 C6H5+ 1 77.0386 1.85
79.0541 C6H7+ 1 79.0542 -1.46
80.0496 C5H6N+ 1 80.0495 1.31
81.0698 C6H9+ 1 81.0699 -0.64
82.065 C5H8N+ 1 82.0651 -1.01
83.049 C5H7O+ 1 83.0491 -1.53
83.0855 C6H11+ 1 83.0855 -0.16
84.0807 C5H10N+ 1 84.0808 -0.54
85.0647 C5H9O+ 1 85.0648 -0.79
91.0541 C7H7+ 1 91.0542 -0.99
93.0698 C7H9+ 1 93.0699 -0.43
94.0651 C6H8N+ 1 94.0651 0.03
95.0492 C6H7O+ 1 95.0491 0.83
95.0855 C7H11+ 1 95.0855 -0.07
96.0807 C6H10N+ 1 96.0808 -0.88
97.0647 C6H9O+ 1 97.0648 -0.8
97.1012 C7H13+ 1 97.1012 0.53
98.0963 C6H12N+ 1 98.0964 -0.82
99.0803 C6H11O+ 1 99.0804 -1.34
100.0756 C5H10NO+ 1 100.0757 -0.43
102.0913 C5H12NO+ 1 102.0913 -0.58
105.0699 C8H9+ 1 105.0699 -0.22
107.0855 C8H11+ 1 107.0855 -0.58
109.1011 C8H13+ 1 109.1012 -0.49
110.0963 C7H12N+ 1 110.0964 -1.05
111.0805 C7H11O+ 1 111.0804 0.14
112.0756 C6H10NO+ 1 112.0757 -0.82
112.1121 C7H14N+ 1 112.1121 0.4
114.0913 C6H12NO+ 1 114.0913 -0.67
117.0697 C9H9+ 1 117.0699 -1.44
119.0855 C9H11+ 1 119.0855 -0.52
121.0649 C8H9O+ 1 121.0648 0.57
121.1011 C9H13+ 1 121.1012 -0.82
123.0805 C8H11O+ 1 123.0804 0.26
123.1166 C9H15+ 1 123.1168 -2.1
124.112 C8H14N+ 1 124.1121 -0.49
125.096 C8H13O+ 1 125.0961 -0.35
126.1276 C8H16N+ 1 126.1277 -0.73
128.0623 C10H8+ 1 128.0621 1.85
129.0701 C10H9+ 1 129.0699 1.39
131.0854 C10H11+ 1 131.0855 -1.27
133.1011 C10H13+ 1 133.1012 -0.75
135.1167 C10H15+ 1 135.1168 -1.03
137.0964 C9H13O+ 1 137.0961 2.09
140.1069 C8H14NO+ 1 140.107 -0.38
141.0698 C11H9+ 1 141.0699 -0.67
142.0779 C11H10+ 1 142.0777 1.18
142.1228 C8H16NO+ 1 142.1226 1.06
143.0854 C11H11+ 1 143.0855 -1.05
144.0936 C11H12+ 1 144.0934 1.52
145.1011 C11H13+ 1 145.1012 -0.79
147.1167 C11H15+ 1 147.1168 -0.84
148.1119 C10H14N+ 1 148.1121 -1.11
149.096 C10H13O+ 1 149.0961 -0.53
149.1323 C11H17+ 1 149.1325 -1
150.1278 C10H16N+ 1 150.1277 0.47
151.1117 C10H15O+ 1 151.1117 -0.59
155.0854 C12H11+ 1 155.0855 -0.75
156.0932 C12H12+ 1 156.0934 -1.02
157.1011 C12H13+ 1 157.1012 -0.8
159.1167 C12H15+ 1 159.1168 -0.84
161.096 C11H13O+ 1 161.0961 -0.45
161.1323 C12H17+ 1 161.1325 -0.98
162.1274 C11H16N+ 1 162.1277 -2.26
163.1116 C11H15O+ 1 163.1117 -0.88
163.1483 C12H19+ 1 163.1481 0.85
167.0854 C13H11+ 1 167.0855 -0.67
169.101 C13H13+ 1 169.1012 -0.98
170.1083 C13H14+ 1 170.109 -4.1
171.1167 C13H15+ 1 171.1168 -0.85
173.1324 C13H17+ 1 173.1325 -0.37
175.1116 C12H15O+ 1 175.1117 -0.72
175.148 C13H19+ 1 175.1481 -0.5
177.1273 C12H17O+ 1 177.1274 -0.25
181.101 C14H13+ 1 181.1012 -0.82
183.1168 C14H15+ 1 183.1168 -0.11
184.1241 C14H16+ 1 184.1247 -2.91
185.1324 C14H17+ 1 185.1325 -0.24
187.1482 C14H19+ 1 187.1481 0.13
189.1276 C13H17O+ 1 189.1274 1.34
195.1168 C15H15+ 1 195.1168 0.05
196.1249 C15H16+ 1 196.1247 1.48
197.1324 C15H17+ 1 197.1325 -0.21
198.1403 C15H18+ 1 198.1403 -0.18
199.1479 C15H19+ 1 199.1481 -1.08
201.1638 C15H21+ 1 201.1638 0.35
203.1435 C14H19O+ 1 203.143 2.02
207.117 C16H15+ 1 207.1168 0.78
208.1246 C16H16+ 1 208.1247 -0.3
209.1322 C16H17+ 1 209.1325 -1.14
210.1414 C16H18+ 1 210.1403 5.06
211.148 C16H19+ 1 211.1481 -0.72
213.1635 C16H21+ 1 213.1638 -1.23
221.1322 C17H17+ 1 221.1325 -1.05
223.148 C17H19+ 1 223.1481 -0.78
224.1561 C17H20+ 1 224.156 0.48
225.1631 C17H21+ 1 225.1638 -3.02
227.143 C16H19O+ 1 227.143 -0.28
227.1791 C17H23+ 1 227.1794 -1.33
229.1587 C16H21O+ 1 229.1587 -0.16
233.1318 C18H17+ 1 233.1325 -2.92
235.1483 C18H19+ 1 235.1481 0.53
237.1636 C18H21+ 1 237.1638 -0.77
239.1793 C18H23+ 1 239.1794 -0.34
241.1952 C18H25+ 1 241.1951 0.47
247.1478 C19H19+ 1 247.1481 -1.33
249.1643 C19H21+ 1 249.1638 1.91
250.1721 C19H22+ 1 250.1716 1.93
251.1793 C19H23+ 1 251.1794 -0.61
253.1948 C19H25+ 1 253.1951 -1.22
264.1876 C20H24+ 1 264.1873 1.47
265.1955 C20H25+ 1 265.1951 1.66
269.1902 C19H25O+ 1 269.19 0.83
271.205 C19H27O+ 1 271.2056 -2.4
275.1792 C21H23+ 1 275.1794 -0.89
279.2107 C21H27+ 1 279.2107 -0.14
281.1898 C20H25O+ 1 281.19 -0.73
281.2261 C21H29+ 1 281.2264 -0.98
287.2004 C19H27O2+ 1 287.2006 -0.58
289.1941 C22H25+ 1 289.1951 -3.35
295.2061 C21H27O+ 1 295.2056 1.59
297.2213 C21H29O+ 1 297.2213 0.18
299.2377 C21H31O+ 1 299.2369 2.65
303.2105 C23H27+ 1 303.2107 -0.88
307.2057 C22H27O+ 1 307.2056 0.21
311.2379 C22H31O+ 1 311.2369 3.2
319.2411 C24H31+ 1 319.242 -3.01
321.2212 C23H29O+ 1 321.2213 -0.38
335.2365 C24H31O+ 1 335.2369 -1.37
337.2519 C24H33O+ 1 337.2526 -2.15
359.2737 C27H35+ 1 359.2733 0.9
377.2839 C27H37O+ 1 377.2839 -0.02
394.3104 C27H40NO+ 1 394.3104 -0.08
395.2952 C27H39O2+ 1 395.2945 1.76
412.3209 C27H42NO2+ 1 412.321 -0.16
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
53.0022 4326.7 2
53.0387 6232.3 3
55.0178 4060.5 2
55.0542 40682.6 24
56.0494 5715.6 3
57.0335 3568.8 2
57.0698 30220.7 17
58.0287 3313.3 1
58.0651 7608.3 4
65.0385 12019.2 7
67.0541 741431.5 437
68.0494 5371.4 3
69.0335 5687.9 3
69.0574 3679.5 2
69.0698 31177.2 18
70.065 89910.5 53
72.0444 8156.6 4
77.0387 3360.8 1
79.0541 53261.4 31
80.0496 4518.1 2
81.0698 270456.8 159
82.065 20632.7 12
83.049 37800.9 22
83.0855 12051.8 7
84.0807 894711.6 528
85.0647 391564.5 231
91.0541 34146.1 20
93.0698 80616.8 47
94.0651 6452 3
95.0492 3975.8 2
95.0855 73325 43
96.0807 97956.9 57
97.0647 8958.7 5
97.1012 7123.1 4
98.0963 98504.9 58
99.0803 16437.8 9
100.0756 32952.7 19
102.0913 301517 177
105.0699 90829 53
107.0855 141250.4 83
109.1011 1692747.2 999
110.0963 34789 20
111.0805 7620.6 4
112.0756 106516.5 62
112.1121 8192.1 4
114.0913 1604651.4 947
117.0697 21048.5 12
119.0855 86467.5 51
121.0649 6759.4 3
121.1011 86245.4 50
123.0805 7699.9 4
123.1166 16313.3 9
124.112 61092.1 36
125.096 24055.7 14
126.1276 525182.3 309
128.0623 2873.2 1
129.0701 14012 8
131.0854 55668.2 32
133.1011 311032.7 183
135.1167 70076.8 41
137.0964 8786.9 5
140.1069 85114.3 50
141.0698 6354.9 3
142.0779 5421.1 3
142.1228 22195.5 13
143.0854 70880.8 41
144.0936 4252 2
145.1011 244424.2 144
147.1167 84652.3 49
148.1119 7455.2 4
149.096 5287 3
149.1323 12470.2 7
150.1278 18724.2 11
151.1117 56809.6 33
155.0854 23930.2 14
156.0932 4254.3 2
157.1011 285816.5 168
159.1167 208233.8 122
161.096 7319.5 4
161.1323 100649.6 59
162.1274 5694.9 3
163.1116 29254.3 17
163.1483 8250.7 4
167.0854 3855.6 2
169.101 38989.8 23
170.1083 3961.1 2
171.1167 160637.9 94
173.1324 102907.9 60
175.1116 19850.2 11
175.148 12359.3 7
177.1273 7190.4 4
181.101 15041.9 8
183.1168 56242.8 33
184.1241 5873.4 3
185.1324 84322.2 49
187.1482 23235.6 13
189.1276 4053.3 2
195.1168 42204.3 24
196.1249 4623.9 2
197.1324 75237.6 44
198.1403 4769.8 2
199.1479 35940.2 21
201.1638 9350.3 5
203.1435 5058.8 2
207.117 8834 5
208.1246 3095.6 1
209.1322 33655.9 19
210.1414 3030.3 1
211.148 72275.4 42
213.1635 174062.4 102
221.1322 6112.8 3
223.148 29259.9 17
224.1561 3530.1 2
225.1631 22085.7 13
227.143 5246.4 3
227.1791 10552.7 6
229.1587 4306 2
233.1318 3127.3 1
235.1483 9084.3 5
237.1636 27037 15
239.1793 21991.3 12
241.1952 9436.6 5
247.1478 4086.3 2
249.1643 8584.5 5
250.1721 5690.3 3
251.1793 24060.7 14
253.1948 69677.7 41
264.1876 7261.6 4
265.1955 9111.2 5
269.1902 11942.6 7
271.205 6386.5 3
275.1792 4162.5 2
279.2107 63616.4 37
281.1898 19124.4 11
281.2261 18851.5 11
287.2004 25734.2 15
289.1941 3036.9 1
295.2061 24222 14
297.2213 40174.8 23
299.2377 8729.7 5
303.2105 5739.3 3
307.2057 9057.6 5
311.2379 4741.5 2
319.2411 4366.4 2
321.2212 137846.8 81
335.2365 43702.2 25
337.2519 3660 2
359.2737 8757.2 5
377.2839 77613.1 45
394.3104 103817.4 61
395.2952 6830.1 4
412.3209 561312.9 331
//
