MassBank Record: MSBNK-RIKEN_NPDepo-NGA00293
ACCESSION: MSBNK-RIKEN_NPDepo-NGA00293
RECORD_TITLE: Lysergol; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Alkaloids derived from tryptophan, Ergot alkaloids, Clavine alkaloid
CH$NAME: Lysergol
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C16H18N2O
CH$EXACT_MASS: 254.3347
CH$SMILES: CN1C[C@H](CO)C=C2c3cccc4[nH]cc(c34)C[C@H]21
CH$IUPAC: InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3/t10-,15-/m1/s1
CH$LINK: CAS
602-85-7
CH$LINK: CHEMSPIDER
14267
CH$LINK: INCHIKEY
BIXJFIJYBLJTMK-MEBBXXQBSA-N
CH$LINK: PUBCHEM
CID:14987
AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0007-0960000000-0b03fd556e60931ac556
PK$NUM_PEAK: 230
PK$PEAK: m/z int. rel.int.
143.6 2.03 2
143.7 3.5 3
143.8 5.6 5
143.9 7.72 7
144.0 9.01 9
144.1 9.06 9
144.2 7.96 7
144.3 5.94 5
144.4 3.39 3
153.7 3.19 3
153.8 5.15 5
153.9 6.85 6
154.0 7.96 7
154.1 8.79 8
154.2 9.18 9
154.3 8.24 8
154.4 5.62 5
154.5 2.5 2
164.7 2.4 2
164.8 3.61 3
164.9 4.72 4
165.0 5.7 5
165.1 6.33 6
165.2 6.08 6
165.3 4.65 4
165.4 2.57 2
166.5 2.55 2
166.6 3.8 3
166.7 5.78 5
166.8 8.37 8
166.9 10.68 10
167.0 11.87 11
167.1 11.95 11
167.2 11.49 11
167.6 8.42 8
167.7 12.57 12
167.8 20.03 20
167.9 28.37 28
168.0 35.38 35
168.1 40.07 40
168.2 41.35 41
168.3 37.33 37
168.4 27.37 27
168.5 14.47 14
168.6 3.94 3
179.5 5.27 5
179.6 6.76 6
179.7 10.09 10
179.8 15.41 15
179.9 21.84 21
180.0 27.83 27
180.1 31.15 31
180.2 29.76 29
180.3 23.56 23
180.4 15.06 15
180.5 7.62 7
181.4 7.37 7
181.5 8.55 8
181.6 10.79 10
181.7 16.35 16
181.8 27.22 27
181.9 42.27 42
182.0 56.89 56
182.1 65.75 65
182.2 65.49 65
182.3 55.17 55
182.4 37.03 36
182.5 17.32 17
182.6 3.53 3
190.6 2.19 2
190.7 3.79 3
190.8 5.34 5
190.9 6.47 6
191.0 7.19 7
191.1 7.56 7
191.2 7.51 7
191.3 6.96 6
191.4 6.05 6
191.5 5.29 5
191.6 5.9 5
191.7 9.29 9
191.8 15.67 15
191.9 23.15 23
192.0 28.92 28
192.1 31.21 31
192.2 29.65 29
192.3 24.42 24
192.4 16.49 16
192.5 8.69 8
192.7 5.54 5
192.8 9.62 9
192.9 13.9 13
193.0 17.07 17
193.1 19.4 19
193.2 20.76 20
193.3 19.82 19
193.4 15.83 15
193.7 11.1 11
193.8 18.18 18
193.9 26.04 26
194.0 31.82 31
194.1 35.39 35
194.2 37.24 37
194.3 35.27 35
194.4 26.88 26
194.5 14.19 14
194.6 3.67 3
195.7 2.66 2
195.8 4.37 4
195.9 5.8 5
196.0 6.39 6
196.1 6.03 6
196.2 5.33 5
196.3 5.44 5
196.4 7.04 7
196.5 9.97 9
196.6 14.67 14
196.7 23.68 23
196.8 39.44 39
196.9 59.9 59
197.0 78.52 78
197.1 89.81 89
197.2 92.46 92
197.3 85.81 85
197.4 67.99 67
197.5 41.18 41
197.6 15.03 15
197.7 0.83 0
205.6 1.93 1
205.7 3.61 3
205.8 6.61 6
205.9 9.95 9
206.0 12.29 12
206.1 12.71 12
206.2 11.24 11
206.3 8.64 8
206.4 5.77 5
206.7 2.45 2
206.8 4.6 4
206.9 7.49 7
207.0 9.51 9
207.1 9.68 9
207.2 8.21 8
207.3 5.95 5
207.4 3.65 3
208.6 3.32 3
208.7 5.13 5
208.8 8.58 8
208.9 12.36 12
209.0 14.97 14
209.1 16.29 16
209.2 16.73 16
209.3 15.48 15
209.4 11.57 11
209.5 6.21 6
220.7 2.2 2
220.8 4.12 4
220.9 6.35 6
221.0 7.78 7
221.1 7.95 7
221.2 7.18 7
221.3 5.82 5
221.4 3.97 3
222.5 4.88 4
222.6 6.14 6
222.7 9.69 9
222.8 16.82 16
222.9 26.62 26
223.0 36.06 36
223.1 42.22 42
223.2 43.51 43
223.3 39.24 39
223.4 30.06 30
223.5 19.15 19
223.6 11.03 11
223.8 10.33 10
223.9 14.54 14
224.0 19.11 19
224.1 23.02 22
224.2 24.84 24
224.3 22.67 22
224.4 16.25 16
224.5 8.14 8
224.6 2.05 2
236.7 2.0 1
236.8 3.46 3
236.9 4.68 4
237.0 5.11 5
237.1 5.01 5
237.2 4.89 4
237.3 4.66 4
237.4 3.74 3
237.5 2.16 2
238.5 2.28 2
238.6 3.07 3
238.7 4.95 4
238.8 8.83 8
238.9 14.16 14
239.0 18.97 18
239.1 21.5 21
239.2 21.56 21
239.3 19.93 19
239.5 15.74 15
239.6 17.48 17
239.7 26.52 26
239.8 44.25 44
239.9 66.97 66
240.0 87.31 87
240.1 99.06 98
240.2 100.0 99
240.3 89.94 89
240.4 69.22 69
240.5 41.61 41
240.6 15.89 15
240.7 1.22 1
254.3 1.97 1
254.4 3.48 3
254.5 5.03 5
254.6 6.25 6
254.7 8.23 8
254.8 13.12 13
254.9 21.32 21
255.0 30.04 30
255.1 35.5 35
255.2 36.16 36
255.3 32.45 32
255.4 24.91 24
255.5 14.76 14
255.6 5.26 5
255.7 0.06 0
//
system version 2.2.8-SNAPSHOT