ACCESSION: MSBNK-Washington_State_Univ-BML01635
RECORD_TITLE: Limocitrin; 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 1.072

CH$NAME: Limocitrin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₁₄O₈
CH$EXACT_MASS: 346.068867
CH$SMILES: COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)O)O
CH$IUPAC: InChI=1S/C17H14O8/c1-23-11-5-7(3-4-8(11)18)15-14(22)13(21)12-9(19)6-10(20)16(24-2)17(12)25-15/h3-6,18-20,22H,1-2H3
CH$LINK: CAS 489-33-8
CH$LINK: CHEMSPIDER 4590163
CH$LINK: PUBCHEM CID:5489485
CH$LINK: INCHIKEY IBXCKSUZOFKGSB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80197629

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 7.905
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 243
MS$FOCUSED_ION: PRECURSOR_M/Z 345.0616
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03y3-0950000000-b6df732dc8a613daa6f4
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  106.0078 33 85
  108.6924 21 54
  109.0323 32 83
  110.0013 384 994
  111.0093 55 142
  115.0542 90 233
  115.5862 38 98
  120.9992 57 148
  121.0272 237 613
  122.0077 53 137
  123.0104 33 85
  123.0296 24 62
  133.9961 26 67
  135.0105 22 57
  135.0529 30 78
  136.9841 77 199
  136.9934 50 129
  138.002 32 83
  139.0063 127 329
  144.0283 22 57
  145.0178 21 54
  145.0273 71 184
  146.5833 22 57
  147.0122 68 176
  147.0439 42 109
  149.0258 286 740
  149.9947 76 197
  150.9991 58 150
  159.0432 142 368
  161.0231 50 129
  164.9857 282 730
  165.9936 186 481
  171.0445 125 324
  172.0115 69 179
  173.0183 130 336
  174.0374 28 72
  175.0351 42 109
  177.9897 37 96
  178.9952 44 114
  179.0152 22 57
  185.0297 26 67
  187.0368 341 883
  187.0891 21 54
  189.0174 127 329
  189.039 28 72
  194.2821 32 83
  197.0243 90 233
  199.035 61 158
  202.0252 25 65
  203.032 123 318
  204.0423 149 386
  204.0583 34 88
  214.0328 35 91
  215.0323 179 463
  217.0079 52 135
  219.0294 40 104
  226.8828 23 60
  230.0196 32 83
  230.0528 24 62
  231.0273 171 443
  238.9936 33 85
  241.0177 56 145
  242.0126 60 155
  242.0351 37 96
  243.03 386 999
  243.0841 24 62
  245.0043 39 101
  246.0642 32 83
  258.0147 164 424
  259.0213 155 401
  269.9908 40 104
  270.0063 41 106
  271.0245 124 321
  287.0201 97 251
  287.0438 78 202
  315.0078 114 295
  315.5951 23 60
  322.4546 22 57
  330.0401 110 285
  340.451 26 67
//