MassBank Record: MSBNK-Washington_State_Univ-BML00630
ACCESSION: MSBNK-Washington_State_Univ-BML00630
RECORD_TITLE: (+/-)-Catechin; 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 0.345
CH$NAME: (+/-)-Catechin
CH$NAME: Catechin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H14O6
CH$EXACT_MASS: 290.079038
CH$SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2
CH$LINK: CAS
7295-85-4
CH$LINK: CHEMSPIDER
1166
CH$LINK: PUBCHEM
CID:1203
CH$LINK: INCHIKEY
PFTAWBLQPZVEMU-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.546
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 125
MS$FOCUSED_ION: PRECURSOR_M/Z 289.0717
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0zia-0940000000-3ea8ee6e765fd74e1ad3
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
105.0344 35 62
107.0513 21 37
108.0256 30 53
109.0292 548 976
109.0502 25 45
121.0291 95 169
123.0455 317 564
123.0752 23 41
125.0228 561 999
135.0392 33 59
137.0241 281 500
138.0297 51 91
139.0368 53 94
139.0486 21 37
145.0298 47 84
149.023 169 301
150.0349 40 71
151.0396 353 629
159.0445 53 94
160.0475 63 112
161.0587 147 262
161.0741 25 45
162.0313 33 59
163.041 73 130
164.0097 78 139
165.0198 116 207
166.0286 35 62
167.032 52 93
173.0572 33 59
174.0557 35 62
175.0413 101 180
175.0682 21 37
177.0549 91 162
179.0313 188 335
179.0651 46 82
181.0497 29 52
181.064 25 45
185.0623 39 69
187.0402 243 433
188.0431 39 69
188.0535 61 109
192.8596 23 41
202.0674 75 134
203.0716 536 954
203.3535 23 41
204.9857 21 37
205.0479 255 454
212.041 29 52
217.0478 42 75
217.086 32 57
217.1104 29 52
221.0794 113 201
227.074 92 164
229.05 36 64
231.0314 30 53
245.0812 501 892
245.1317 28 50
247.0676 34 61
277.9751 60 107
289.0725 256 456
//