MassBank Record: MSBNK-Washington_State_Univ-BML00152
ACCESSION: MSBNK-Washington_State_Univ-BML00152
RECORD_TITLE: Pinocembrine; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.067
CH$NAME: Pinocembrine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H12O4
CH$EXACT_MASS: 256.073559
CH$SMILES: C1[C@@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m1/s1
CH$LINK: CAS
68745-38-0
CH$LINK: CHEMSPIDER
580917
CH$LINK: PUBCHEM
CID:667544
CH$LINK: INCHIKEY
URFCJEUYXNAHFI-CYBMUJFWSA-N
CH$LINK: COMPTOX
DTXSID30349853
AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.874
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 107
MS$FOCUSED_ION: PRECURSOR_M/Z 255.0663
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0pi0-0900000000-7eb3d110569e0abea303
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
101.0404 763 283
101.0741 27 10
103.0543 596 221
103.0806 24 9
105.0332 41 15
107.0136 2692 999
107.0445 56 21
107.0506 39 14
107.0667 33 12
107.0847 23 9
107.1107 33 12
108.022 1274 473
108.0535 57 21
108.9864 21 8
108.9943 25 9
109.0272 98 36
115.0546 397 147
117.0346 384 143
117.0696 209 78
119.0197 31 12
120.0201 115 43
121.028 33 12
122.0005 167 62
123.0077 299 111
125.0231 83 31
127.0551 494 183
129.074 30 11
130.0426 432 160
131.0501 23 9
132.0258 26 10
133.0276 45 17
136.0144 409 152
136.0586 22 8
137.5486 22 8
139.052 67 25
139.061 30 11
141.0704 774 287
143.0492 439 163
145.0279 21 8
145.0651 1707 633
145.1001 99 37
147.0455 28 10
150.7863 21 8
151.0028 867 322
151.052 79 29
152.0678 42 16
154.0583 24 9
155.0834 79 29
157.0627 100 37
163.0027 87 32
164.0117 173 64
165.0739 22 8
165.6639 50 19
167.0462 108 40
169.0672 480 178
171.0442 2526 937
171.0831 39 14
171.0991 53 20
171.1296 21 8
171.1662 39 14
172.0507 284 105
172.093 20 7
177.0159 43 16
181.0692 39 14
182.0808 21 8
183.0819 92 34
184.0521 63 23
184.7318 24 9
185.0601 1487 552
185.0942 67 25
185.1247 27 10
185.1868 26 10
187.0745 70 26
193.0721 30 11
195.0467 50 19
199.075 31 12
209.0564 26 10
210.0636 27 10
211.0805 111 41
213.0546 409 152
227.0657 56 21
227.0785 30 11
237.0701 21 8
255.0608 34 13
255.0738 45 17
//