ACCESSION: MSBNK-LCSB-LU078804
RECORD_TITLE: Fluorescein; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 788
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8318
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8316
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Fluorescein
CH$NAME: 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H12O5
CH$EXACT_MASS: 332.0685
CH$SMILES: OC1=CC2=C(C=C1)C1(OC(=O)C3=C1C=CC=C3)C1=C(O2)C=C(O)C=C1
CH$IUPAC: InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H
CH$LINK: CAS
518-45-6
CH$LINK: CHEBI
31624
CH$LINK: KEGG
D01261
CH$LINK: PUBCHEM
CID:16850
CH$LINK: INCHIKEY
GNBHRKFJIUUOQI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
15968
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.821 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 333.0757
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14628625.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-001r-0096000000-14b937762779b88c6b85
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -0.15
65.0386 C5H5+ 1 65.0386 -0.33
68.9971 C3HO2+ 1 68.9971 -0.42
81.0335 C5H5O+ 1 81.0335 -0.43
94.0413 C6H6O+ 1 94.0413 -0.04
95.0127 C5H3O2+ 1 95.0128 -0.81
95.0492 C6H7O+ 1 95.0491 0.38
105.0336 C7H5O+ 1 105.0335 0.57
115.0541 C9H7+ 1 115.0542 -0.73
121.0284 C7H5O2+ 1 121.0284 0.22
131.049 C9H7O+ 1 131.0491 -0.93
133.0284 C8H5O2+ 1 133.0284 0.1
137.0235 C7H5O3+ 1 137.0233 1.24
139.0542 C11H7+ 1 139.0542 -0.04
165.0698 C13H9+ 1 165.0699 -0.33
167.0488 C12H7O+ 1 167.0491 -2.07
168.0571 C12H8O+ 1 168.057 1.05
171.0439 C11H7O2+ 1 171.0441 -0.83
178.0779 C14H10+ 1 178.0777 1.09
181.065 C13H9O+ 1 181.0648 1.09
183.0441 C12H7O2+ 1 183.0441 0.24
184.052 C12H8O2+ 1 184.0519 0.42
189.0695 C15H9+ 1 189.0699 -1.93
190.0777 C15H10+ 1 190.0777 -0.05
191.0856 C15H11+ 1 191.0855 0.45
195.0441 C13H7O2+ 1 195.0441 0
196.0521 C13H8O2+ 1 196.0519 0.95
197.06 C13H9O2+ 1 197.0597 1.52
199.0388 C12H7O3+ 1 199.039 -0.93
202.0776 C16H10+ 1 202.0777 -0.38
203.0855 C16H11+ 1 203.0855 0.03
204.0936 C16H12+ 1 204.0934 1.03
205.065 C15H9O+ 1 205.0648 1.09
205.1012 C16H13+ 1 205.1012 -0.06
207.0802 C15H11O+ 1 207.0804 -1.22
213.0697 C17H9+ 1 213.0699 -0.85
214.0777 C17H10+ 1 214.0777 0.11
215.0856 C17H11+ 1 215.0855 0.35
217.0646 C16H9O+ 1 217.0648 -1.03
218.0727 C16H10O+ 1 218.0726 0.19
219.0804 C16H11O+ 1 219.0804 -0.13
221.0595 C15H9O2+ 1 221.0597 -1.06
224.0469 C14H8O3+ 1 224.0468 0.44
228.0414 C13H8O4+ 1 228.0417 -1.16
229.0497 C13H9O4+ 1 229.0495 0.54
229.0636 C17H9O+ 1 229.0648 -5.24
230.073 C17H10O+ 1 230.0726 1.57
231.0805 C17H11O+ 1 231.0804 0.34
232.0884 C17H12O+ 1 232.0883 0.5
233.0599 C16H9O2+ 1 233.0597 0.82
233.096 C17H13O+ 1 233.0961 -0.2
234.0671 C16H10O2+ 1 234.0675 -1.7
235.0755 C16H11O2+ 1 235.0754 0.8
241.0495 C14H9O4+ 1 241.0495 0
241.0648 C18H9O+ 1 241.0648 0.14
242.0727 C18H10O+ 1 242.0726 0.16
243.0806 C18H11O+ 1 243.0804 0.5
244.0886 C18H12O+ 1 244.0883 1.52
245.06 C17H9O2+ 1 245.0597 1.27
246.0679 C17H10O2+ 1 246.0675 1.41
247.0754 C17H11O2+ 1 247.0754 0.38
249.0546 C16H9O3+ 1 249.0546 -0.15
255.029 C14H7O5+ 1 255.0288 0.95
258.0677 C18H10O2+ 1 258.0675 0.67
259.0754 C18H11O2+ 1 259.0754 0.28
260.0832 C18H12O2+ 1 260.0832 -0.11
261.0911 C18H13O2+ 1 261.091 0.32
262.0628 C17H10O3+ 1 262.0624 1.48
263.0704 C17H11O3+ 1 263.0703 0.39
269.0599 C19H9O2+ 1 269.0597 0.82
270.0678 C19H10O2+ 1 270.0675 1.01
271.0754 C19H11O2+ 1 271.0754 0.18
273.0546 C18H9O3+ 1 273.0546 -0.08
274.0628 C18H10O3+ 1 274.0624 1.22
277.0858 C18H13O3+ 1 277.0859 -0.54
286.0626 C19H10O3+ 1 286.0624 0.46
287.0704 C19H11O3+ 1 287.0703 0.42
288.0781 C19H12O3+ 1 288.0781 0.07
289.086 C19H13O3+ 1 289.0859 0.25
297.055 C20H9O3+ 1 297.0546 1.22
298.063 C20H10O3+ 1 298.0624 1.91
302.0576 C19H10O4+ 1 302.0574 0.78
303.065 C19H11O4+ 1 303.0652 -0.66
304.0745 C19H12O4+ 1 304.073 5.03
305.081 C19H13O4+ 1 305.0808 0.68
313.0489 C20H9O4+ 1 313.0495 -2.11
314.0575 C20H10O4+ 1 314.0574 0.59
315.0654 C20H11O4+ 1 315.0652 0.56
316.0731 C20H12O4+ 1 316.073 0.43
332.0675 C20H12O5+ 1 332.0679 -1.21
333.076 C20H13O5+ 1 333.0757 0.6
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
55.0178 10684.2 2
65.0386 36237.9 7
68.9971 27022.5 5
81.0335 9723.7 1
94.0413 5334 1
95.0127 7323.5 1
95.0492 17925.9 3
105.0336 34032.5 6
115.0541 5987.2 1
121.0284 5426.8 1
131.049 8028.8 1
133.0284 28361.1 5
137.0235 8798.8 1
139.0542 10203.6 1
165.0698 8688.5 1
167.0488 12881.7 2
168.0571 26652 5
171.0439 9642.7 1
178.0779 7707.8 1
181.065 9130.3 1
183.0441 6122.9 1
184.052 20106.1 3
189.0695 25575.5 4
190.0777 22663.8 4
191.0856 44199.7 8
195.0441 11462 2
196.0521 29379.4 5
197.06 7565.2 1
199.0388 14493.6 2
202.0776 119047.7 23
203.0855 163875.4 31
204.0936 5476.4 1
205.065 10629.9 2
205.1012 14072.6 2
207.0802 11018.3 2
213.0697 31107.3 6
214.0777 9297.5 1
215.0856 200505.1 39
217.0646 7693.1 1
218.0727 47833.3 9
219.0804 22790.5 4
221.0595 11123.7 2
224.0469 9387.2 1
228.0414 9577.7 1
229.0497 101808.8 19
229.0636 6456.4 1
230.073 6955 1
231.0805 543909 106
232.0884 8933.4 1
233.0599 7188.2 1
233.096 55126.1 10
234.0671 14617.5 2
235.0755 9649.1 1
241.0495 6855.2 1
241.0648 25257 4
242.0727 49230.4 9
243.0806 103332.9 20
244.0886 9113.8 1
245.06 18784.7 3
246.0679 11262.8 2
247.0754 75803.7 14
249.0546 17227.2 3
255.029 12409.1 2
258.0677 92105 17
259.0754 460343.1 89
260.0832 69945.8 13
261.0911 171316.6 33
262.0628 8944.2 1
263.0704 39269.9 7
269.0599 12046 2
270.0678 18619.2 3
271.0754 889206 173
273.0546 11129.2 2
274.0628 22671.3 4
277.0858 8924 1
286.0626 63926.2 12
287.0704 2607348.5 509
288.0781 17631.6 3
289.086 1391978.1 271
297.055 9555.3 1
298.063 20737.1 4
302.0576 7853.4 1
303.065 6658.8 1
304.0745 7504.8 1
305.081 306307.2 59
313.0489 7764.1 1
314.0575 7936.7 1
315.0654 267130.6 52
316.0731 28398.2 5
332.0675 5930.3 1
333.076 5116189 999
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