MassBank Record: MSBNK-Fiocruz-FIO00299
ACCESSION: MSBNK-Fiocruz-FIO00299
RECORD_TITLE: 3-Hydroxy-beta-lapachone; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB127_3-Hydroxylapachone_pos_30eV_CB000045.txt
CH$NAME: 3-Hydroxy-beta-lapachone
CH$COMPOUND_CLASS: Natural Product; Naphtoquinone
CH$FORMULA: C15H14O4
CH$EXACT_MASS: 258.08921
CH$SMILES: OC(C1)C(C)(C)Oc(c32)c1c(=O)c(=O)c(cccc3)2
CH$IUPAC: InChI=1S/C15H14O4/c1-15(2)11(16)7-10-13(18)12(17)8-5-3-4-6-9(8)14(10)19-15/h3-6,11,16H,7H2,1-2H3
CH$LINK: CAS
15297-98-0
CH$LINK: CHEMSPIDER
129005
CH$LINK: PUBCHEM
CID:146252
CH$LINK: INCHIKEY
MFHPSBRWDZUZHF-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID80934637
AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 223.075100
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-05g0-0930000000-3211f0702044d933d9b0
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
105.033600 521.000000 44
115.054300 221.000000 19
128.062300 133.000000 11
129.069700 196.000000 17
131.049300 551.000000 47
133.028700 751.000000 64
141.069900 308.000000 26
142.077000 156.000000 13
143.049100 1088.000000 92
144.055300 152.000000 13
145.064600 161.000000 14
147.044100 182.000000 15
149.023500 397.000000 34
152.062100 1368.000000 116
153.069300 619.000000 52
154.075900 144.000000 12
155.049800 184.000000 16
157.064800 750.000000 63
159.044000 7288.000000 617
160.047600 727.000000 62
161.059200 122.000000 10
165.069900 1037.000000 88
166.077000 564.000000 48
167.085300 4421.000000 374
168.088800 519.000000 44
169.064800 377.000000 32
170.071500 174.000000 15
171.043900 4408.000000 373
172.047400 465.000000 39
173.059600 265.000000 22
175.039000 281.000000 24
176.062000 215.000000 18
177.069700 1976.000000 167
178.075700 507.000000 43
179.084700 441.000000 37
181.064600 1870.000000 158
182.069600 308.000000 26
183.043900 362.000000 31
185.095900 866.000000 73
187.038700 6509.000000 551
188.042700 714.000000 60
189.054500 6255.000000 529
190.058000 697.000000 59
194.072300 558.000000 47
195.080200 9180.000000 777
196.083700 1302.000000 110
197.059700 415.000000 35
198.067100 885.000000 75
199.074700 1143.000000 97
200.045400 174.000000 15
201.053900 142.000000 12
205.064600 4813.000000 407
206.068000 680.000000 58
210.066700 163.000000 14
213.090600 1066.000000 90
214.094200 155.000000 13
216.077800 934.000000 79
217.082000 138.000000 12
223.075100 11802.000000 999
224.080800 2753.000000 233
225.085700 396.000000 34
226.062200 922.000000 78
227.066600 176.000000 15
241.085700 2135.000000 181
242.089000 305.000000 26
//