MassBank Record: MSBNK-Washington_State_Univ-BML00557
ACCESSION: MSBNK-Washington_State_Univ-BML00557
RECORD_TITLE: Austricine; LC-ESI-QTOF; MS2; CE 20 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 0.759
CH$NAME: Austricine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H18O4
CH$EXACT_MASS: 262.120509
CH$SMILES: CC1C2C(CC(=C3C(C2OC1=O)C(=CC3=O)C)C)O
CH$IUPAC: InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3
CH$LINK: CAS
10180-88-8
CH$LINK: CHEMSPIDER
5034805
CH$LINK: PUBCHEM
CID:99114
CH$LINK: INCHIKEY
YMUOZXZDDBRJEP-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID10906640
AC$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 20 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$CHROMATOGRAPHY: RETENTION_TIME 5.595
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 199
MS$FOCUSED_ION: PRECURSOR_M/Z 261.1132
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-0900000000-b72926115419f03a93c5
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
101.0048 27 11
107.0515 112 47
107.2585 25 11
114.0497 26 11
119.0771 22 9
120.0565 29 12
121.0632 33 14
124.8701 27 11
126.7432 25 11
131.0794 51 22
131.0917 23 10
135.0466 128 54
135.0816 127 54
145.0611 45 19
145.7704 22 9
147.0808 77 33
149.8347 40 17
157.1001 94 40
158.069 40 17
158.0896 31 13
160.0558 58 25
160.085 48 20
170.0749 56 24
173.0573 20 8
174.9857 21 9
175.0754 39 16
175.1127 81 34
183.0811 588 248
183.1255 41 17
184.0888 900 380
184.1297 26 11
184.4153 24 10
187.0961 47 20
188.0887 27 11
189.1294 72 30
194.0759 41 17
197.0967 665 281
197.1326 24 10
199.1119 2364 999
199.1492 59 25
199.1827 74 31
199.2435 25 11
200.1216 37 16
217.1127 38 16
224.6822 21 9
243.1146 30 13
261.1125 67 28
//