MassBank Record: MSBNK-RIKEN_NPDepo-NGA01017
ACCESSION: MSBNK-RIKEN_NPDepo-NGA01017
RECORD_TITLE: Purpurin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Organic chemicals, Polycyclic compounds, Anthracenes
CH$NAME: Purpurin
CH$COMPOUND_CLASS: Polycyclic aromatic natural products
CH$FORMULA: C14H8O5
CH$EXACT_MASS: 256.2169
CH$SMILES: O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
CH$IUPAC: InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H
CH$LINK: CAS
81-54-9
CH$LINK: CHEMSPIDER
6431
CH$LINK: INCHIKEY
BBNQQADTFFCFGB-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4021214
CH$LINK: PUBCHEM
CID:6683
AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-002r-0960000000-6730180e5dc8114f21be
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
68.5 2.61 2
68.6 3.6 3
68.7 6.78 6
68.8 12.22 12
68.9 17.49 17
69.0 19.96 19
69.1 19.32 19
69.2 16.76 16
69.3 12.74 12
69.4 7.47 7
69.5 2.46 2
126.6 0.64 0
126.7 2.01 2
126.8 4.43 4
126.9 6.69 6
127.0 7.28 7
127.1 6.03 6
127.2 4.24 4
127.3 2.93 2
130.5 1.91 1
130.6 3.54 3
130.7 6.21 6
130.8 9.52 9
130.9 12.75 12
131.0 15.09 15
131.1 15.86 15
131.2 14.83 14
131.3 12.02 12
131.4 7.77 7
131.5 3.3 3
154.6 2.9 2
154.7 4.21 4
154.8 5.66 5
154.9 6.59 6
155.0 6.75 6
155.1 6.37 6
155.2 5.47 5
155.3 3.82 3
158.3 1.07 1
158.4 2.29 2
158.5 5.28 5
158.6 10.11 10
158.7 15.5 15
158.8 20.56 20
158.9 25.76 25
159.0 30.86 30
159.1 33.55 33
159.2 31.38 31
159.3 24.27 24
159.4 14.57 14
159.5 5.74 5
159.6 0.73 0
160.5 1.68 1
160.6 3.06 3
160.7 5.12 5
160.8 7.59 7
160.9 9.67 9
161.0 10.81 10
161.1 11.29 11
161.2 11.29 11
161.3 9.94 9
161.4 6.64 6
161.5 2.67 2
182.5 1.62 1
182.6 2.85 2
182.7 4.56 4
182.8 6.41 6
182.9 8.1 8
183.0 9.59 9
183.1 10.58 10
183.2 10.14 10
183.3 7.63 7
183.4 3.97 3
186.2 1.24 1
186.3 3.38 3
186.4 7.03 7
186.5 12.99 12
186.6 23.1 23
186.7 39.54 39
186.8 61.44 61
186.9 82.88 82
187.0 96.7 96
187.1 100.0 99
187.2 93.09 92
187.3 75.62 75
187.4 49.0 48
187.5 21.14 21
187.6 3.05 3
210.7 2.33 2
210.8 3.68 3
210.9 5.06 5
211.0 5.94 5
211.1 5.89 5
211.2 4.81 4
211.3 3.05 3
228.1 0.97 0
228.2 2.76 2
228.3 5.61 5
228.4 9.35 9
228.5 13.0 12
228.6 17.38 17
228.7 24.83 24
228.8 36.64 36
228.9 50.73 50
229.0 63.0 62
229.1 70.07 69
229.2 68.97 68
229.3 56.85 56
229.4 35.28 35
229.5 13.01 12
229.6 0.2 0
256.2 0.47 0
256.3 2.16 2
256.4 5.06 5
256.5 8.68 8
256.6 13.56 13
256.7 20.94 20
256.8 30.7 30
256.9 40.11 40
257.0 46.16 46
257.1 48.59 48
257.2 47.95 47
257.3 42.17 42
257.4 29.19 29
257.5 12.86 12
257.6 1.08 1
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system version 2.2.6-SNAPSHOT