MassBank Record: MSBNK-EPA-ENTACT_AGILENT000156
ACCESSION: MSBNK-EPA-ENTACT_AGILENT000156
RECORD_TITLE: Quinalizarin; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY
CH$NAME: Quinalizarin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H8O6
CH$EXACT_MASS: 272.032087989
CH$SMILES: OC1C2=C(C=CC=1O)C(=O)C1C(C2=O)=C(O)C=CC=1O
CH$IUPAC: InChI=1S/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5)14(11)20/h1-4,15-17,19H
CH$LINK: CAS
81-61-8
CH$LINK: INCHIKEY
VBHKTXLEJZIDJF-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:5004
AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
MS$FOCUSED_ION: PRECURSOR_M/Z 271.0248115373
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0
PK$SPLASH: splash10-002f-1960000000-9aa038e9bdecaba35890
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
41.003288 6.875302 68
51.024024 10.295236 102
65.003288 1.44789 14
79.018938 67.459075 673
89.039674 1.989558 19
91.018938 4.305695 43
101.039674 2.505795 25
103.055324 1.901707 18
106.006028 1.059446 10
107.013853 22.564527 225
108.021678 2.540832 25
109.029503 18.699939 186
113.039674 1.854178 18
114.047499 1.471285 14
115.055324 8.171886 81
117.034588 5.578103 55
125.039674 4.351656 43
127.055324 5.120149 51
129.034588 2.263586 22
130.042413 1.810484 18
131.050238 3.644329 36
133.029503 1.337888 13
135.008768 5.212693 52
141.034588 6.619226 66
142.042413 3.288381 32
143.050238 33.173026 331
145.029503 11.001875 109
153.034588 8.243197 82
154.042413 5.06548 50
155.050238 6.666722 66
156.021678 1.191257 11
157.029503 3.505006 35
158.037328 8.97634 89
159.045153 18.357171 183
160.016593 1.074029 10
161.024418 4.739379 47
169.029503 19.539634 195
170.037328 8.023415 80
171.045153 49.328754 492
173.024418 4.1581 41
175.040068 1.00148 10
181.029503 4.504763 45
182.037328 15.619196 156
183.045153 3.653022 36
184.016593 2.508342 25
185.024418 3.184209 31
186.032243 15.768417 157
187.040068 57.999209 579
189.019332 1.825908 18
197.024418 25.94636 259
198.032243 23.081589 230
199.040068 44.308424 442
201.019332 1.357912 13
209.024418 1.014806 10
210.032243 12.941654 129
213.019332 3.438491 34
214.027157 23.942562 239
215.034982 34.840816 348
225.019332 17.056734 170
226.027157 37.387729 373
227.034982 7.770206 77
241.014247 1.399639 13
242.022072 100.000001 999
243.029897 55.828446 557
253.014247 1.791156 17
254.022072 4.174365 41
270.016987 7.965104 79
271.024812 33.770792 337
//