ACCESSION: MSBNK-LCSB-LU078805
RECORD_TITLE: Fluorescein; LC-ESI-QFT; MS2; CE: 75; 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 8291
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8289
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 11381648.5
MS$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$SPLASH: splash10-0f80-0190000000-74dcf3ba55c838b21e63
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0021 C3HO+ 1 53.0022 -1.03
53.0386 C4H5+ 1 53.0386 0.11
55.0178 C3H3O+ 1 55.0178 -0.22
65.0385 C5H5+ 1 65.0386 -0.92
67.0176 C4H3O+ 1 67.0178 -3.63
68.9971 C3HO2+ 1 68.9971 -0.75
71.0127 C3H3O2+ 1 71.0128 -0.91
77.0385 C6H5+ 1 77.0386 -1
81.0334 C5H5O+ 1 81.0335 -0.8
91.0541 C7H7+ 1 91.0542 -0.95
93.0335 C6H5O+ 1 93.0335 -0.15
94.0413 C6H6O+ 1 94.0413 0.28
95.0126 C5H3O2+ 1 95.0128 -1.21
95.0491 C6H7O+ 1 95.0491 -0.5
103.0543 C8H7+ 1 103.0542 0.28
105.0335 C7H5O+ 1 105.0335 -0.3
107.0491 C7H7O+ 1 107.0491 -0.36
109.0281 C6H5O2+ 1 109.0284 -2.86
111.0439 C6H7O2+ 1 111.0441 -1.42
115.0541 C9H7+ 1 115.0542 -1.06
117.0699 C9H9+ 1 117.0699 -0.12
119.0127 C7H3O2+ 1 119.0128 -0.87
121.0284 C7H5O2+ 1 121.0284 -0.22
127.0543 C10H7+ 1 127.0542 0.2
128.062 C10H8+ 1 128.0621 -0.13
131.0491 C9H7O+ 1 131.0491 -0.23
133.0284 C8H5O2+ 1 133.0284 0.1
137.0234 C7H5O3+ 1 137.0233 0.8
139.0542 C11H7+ 1 139.0542 -0.26
140.0619 C11H8+ 1 140.0621 -0.89
141.0699 C11H9+ 1 141.0699 -0.11
143.049 C10H7O+ 1 143.0491 -0.87
145.0647 C10H9O+ 1 145.0648 -0.62
147.0442 C9H7O2+ 1 147.0441 0.83
149.0239 C8H5O3+ 1 149.0233 3.78
152.0618 C12H8+ 1 152.0621 -1.55
153.0698 C12H9+ 1 153.0699 -0.23
155.0492 C11H7O+ 1 155.0491 0.35
156.0569 C11H8O+ 1 156.057 -0.71
159.044 C10H7O2+ 1 159.0441 -0.4
165.0698 C13H9+ 1 165.0699 -0.23
167.0491 C12H7O+ 1 167.0491 -0.24
167.0852 C13H11+ 1 167.0855 -1.75
168.0569 C12H8O+ 1 168.057 -0.4
169.0646 C12H9O+ 1 169.0648 -1.38
171.0438 C11H7O2+ 1 171.0441 -1.28
173.0596 C11H9O2+ 1 173.0597 -0.7
176.0616 C14H8+ 1 176.0621 -2.49
177.0698 C14H9+ 1 177.0699 -0.47
178.0776 C14H10+ 1 178.0777 -0.71
179.0852 C14H11+ 1 179.0855 -1.63
181.0647 C13H9O+ 1 181.0648 -0.43
183.0439 C12H7O2+ 1 183.0441 -0.84
184.0519 C12H8O2+ 1 184.0519 0.26
187.0387 C11H7O3+ 1 187.039 -1.44
189.0698 C15H9+ 1 189.0699 -0.32
190.0776 C15H10+ 1 190.0777 -0.29
191.0854 C15H11+ 1 191.0855 -0.43
192.0567 C14H8O+ 1 192.057 -1.31
193.0648 C14H9O+ 1 193.0648 -0.18
193.1005 C15H13+ 1 193.1012 -3.62
194.0724 C14H10O+ 1 194.0726 -1.25
195.0439 C13H7O2+ 1 195.0441 -0.63
195.0806 C14H11O+ 1 195.0804 0.73
196.0518 C13H8O2+ 1 196.0519 -0.21
197.0596 C13H9O2+ 1 197.0597 -0.5
199.0389 C12H7O3+ 1 199.039 -0.17
200.0621 C16H8+ 1 200.0621 0.41
201.0549 C12H9O3+ 1 201.0546 1.41
201.0695 C16H9+ 1 201.0699 -1.92
202.0777 C16H10+ 1 202.0777 -0.22
203.0855 C16H11+ 1 203.0855 -0.35
204.0933 C16H12+ 1 204.0934 -0.02
205.0647 C15H9O+ 1 205.0648 -0.39
205.101 C16H13+ 1 205.1012 -0.66
206.0725 C15H10O+ 1 206.0726 -0.66
207.0803 C15H11O+ 1 207.0804 -0.7
209.0593 C14H9O2+ 1 209.0597 -2.13
211.0389 C13H7O3+ 1 211.039 -0.28
212.0469 C13H8O3+ 1 212.0468 0.33
213.0698 C17H9+ 1 213.0699 -0.56
214.0777 C17H10+ 1 214.0777 0.04
215.0855 C17H11+ 1 215.0855 -0.22
216.056 C16H8O+ 1 216.057 -4.53
216.0933 C17H12+ 1 216.0934 -0.26
217.0646 C16H9O+ 1 217.0648 -0.68
218.0726 C16H10O+ 1 218.0726 -0.16
219.0803 C16H11O+ 1 219.0804 -0.54
220.052 C15H8O2+ 1 220.0519 0.5
221.0596 C15H9O2+ 1 221.0597 -0.37
224.0471 C14H8O3+ 1 224.0468 1.26
224.0614 C18H8+ 1 224.0621 -3.02
225.0687 C18H9+ 1 225.0699 -5.29
226.0776 C18H10+ 1 226.0777 -0.31
227.0339 C13H7O4+ 1 227.0339 0.09
228.0421 C13H8O4+ 1 228.0417 1.52
229.0497 C13H9O4+ 1 229.0495 0.81
229.0644 C17H9O+ 1 229.0648 -1.65
230.0727 C17H10O+ 1 230.0726 0.45
231.0804 C17H11O+ 1 231.0804 -0.19
232.0881 C17H12O+ 1 232.0883 -0.62
233.0596 C16H9O2+ 1 233.0597 -0.29
233.0959 C17H13O+ 1 233.0961 -0.66
234.0675 C16H10O2+ 1 234.0675 -0.26
235.0755 C16H11O2+ 1 235.0754 0.48
237.054 C15H9O3+ 1 237.0546 -2.72
241.05 C14H9O4+ 1 241.0495 2.02
241.0643 C18H9O+ 1 241.0648 -1.89
242.0725 C18H10O+ 1 242.0726 -0.59
243.0804 C18H11O+ 1 243.0804 -0.13
244.088 C18H12O+ 1 244.0883 -0.98
245.0596 C17H9O2+ 1 245.0597 -0.48
246.0674 C17H10O2+ 1 246.0675 -0.45
247.0753 C17H11O2+ 1 247.0754 -0.36
248.0838 C17H12O2+ 1 248.0832 2.37
249.0543 C16H9O3+ 1 249.0546 -1.44
249.0915 C17H13O2+ 1 249.091 1.96
250.0623 C16H10O3+ 1 250.0624 -0.62
253.0634 C19H9O+ 1 253.0648 -5.32
255.0287 C14H7O5+ 1 255.0288 -0.3
255.0808 C19H11O+ 1 255.0804 1.59
257.0596 C18H9O2+ 1 257.0597 -0.6
258.0675 C18H10O2+ 1 258.0675 -0.04
259.0753 C18H11O2+ 1 259.0754 -0.08
260.083 C18H12O2+ 1 260.0832 -0.7
261.091 C18H13O2+ 1 261.091 -0.15
262.0625 C17H10O3+ 1 262.0624 0.31
263.0701 C17H11O3+ 1 263.0703 -0.65
269.0586 C19H9O2+ 1 269.0597 -4.06
270.0676 C19H10O2+ 1 270.0675 0.1
271.0753 C19H11O2+ 1 271.0754 -0.38
272.083 C19H12O2+ 1 272.0832 -0.64
273.055 C18H9O3+ 1 273.0546 1.48
274.0621 C18H10O3+ 1 274.0624 -1.23
275.0696 C18H11O3+ 1 275.0703 -2.26
277.0858 C18H13O3+ 1 277.0859 -0.32
285.0544 C19H9O3+ 1 285.0546 -0.69
286.0625 C19H10O3+ 1 286.0624 0.14
287.0702 C19H11O3+ 1 287.0703 -0.11
288.078 C19H12O3+ 1 288.0781 -0.35
289.0858 C19H13O3+ 1 289.0859 -0.38
297.055 C20H9O3+ 1 297.0546 1.22
298.0616 C20H10O3+ 1 298.0624 -2.8
299.0707 C20H11O3+ 1 299.0703 1.36
302.0582 C19H10O4+ 1 302.0574 2.7
303.0654 C19H11O4+ 1 303.0652 0.55
304.073 C19H12O4+ 1 304.073 -0.09
305.0807 C19H13O4+ 1 305.0808 -0.52
313.0489 C20H9O4+ 1 313.0495 -2.01
315.0651 C20H11O4+ 1 315.0652 -0.21
316.0735 C20H12O4+ 1 316.073 1.49
333.0759 C20H13O5+ 1 333.0757 0.33
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
53.0021 4619.4 2
53.0386 24509.5 11
55.0178 27954.4 13
65.0385 107426.2 51
67.0176 2866.6 1
68.9971 107423.1 51
71.0127 8063.3 3
77.0385 6404.4 3
81.0334 24132 11
91.0541 5891.7 2
93.0335 6990.9 3
94.0413 15225.1 7
95.0126 11319.8 5
95.0491 45056.4 21
103.0543 9084.3 4
105.0335 70169.5 33
107.0491 6423 3
109.0281 3074.9 1
111.0439 9681 4
115.0541 50841.8 24
117.0699 3921.5 1
119.0127 6512.8 3
121.0284 12890.1 6
127.0543 3700.1 1
128.062 25504.1 12
131.0491 35995.3 17
133.0284 24880.8 11
137.0234 16158.6 7
139.0542 86617.6 41
140.0619 21713.6 10
141.0699 20288.3 9
143.049 12991 6
145.0647 14279.3 6
147.0442 3176.8 1
149.0239 3078.3 1
152.0618 15371.6 7
153.0698 11689 5
155.0492 40804.3 19
156.0569 2645 1
159.044 6907 3
165.0698 75213.2 35
167.0491 32115.4 15
167.0852 6692 3
168.0569 103557.7 49
169.0646 11017.2 5
171.0438 39797.4 18
173.0596 9138 4
176.0616 14894.1 7
177.0698 21235.3 10
178.0776 79413.9 37
179.0852 26633 12
181.0647 34622.3 16
183.0439 14558.7 6
184.0519 82193.2 39
187.0387 8780.8 4
189.0698 212539.3 101
190.0776 145505.6 69
191.0854 131695.3 62
192.0567 3661.3 1
193.0648 6905.5 3
193.1005 3659 1
194.0724 4905.8 2
195.0439 14317.9 6
195.0806 5885.8 2
196.0518 51544 24
197.0596 15403.8 7
199.0389 42248.4 20
200.0621 8689.8 4
201.0549 32999.5 15
201.0695 22341.7 10
202.0777 1103385 525
203.0855 616492.1 293
204.0933 45637.8 21
205.0647 72614.5 34
205.101 24132.1 11
206.0725 11475.4 5
207.0803 33066.6 15
209.0593 7401.7 3
211.0389 11605.1 5
212.0469 6191.3 2
213.0698 153365.2 73
214.0777 51414 24
215.0855 689855.4 328
216.056 3451 1
216.0933 11569.7 5
217.0646 22043.5 10
218.0726 174973.2 83
219.0803 72025.1 34
220.052 2806.9 1
221.0596 25896.9 12
224.0471 5459.2 2
224.0614 5726.5 2
225.0687 3572.5 1
226.0776 16905.3 8
227.0339 8882.6 4
228.0421 13975.1 6
229.0497 231547.1 110
229.0644 36758.2 17
230.0727 52668.1 25
231.0804 1226098.6 584
232.0881 36078.2 17
233.0596 44503.4 21
233.0959 169410.8 80
234.0675 62615.1 29
235.0755 21969.1 10
237.054 7436.7 3
241.05 7846.1 3
241.0643 57646.4 27
242.0725 226489.4 107
243.0804 209194.5 99
244.088 50269.6 23
245.0596 53924 25
246.0674 30959 14
247.0753 114854.6 54
248.0838 6407.3 3
249.0543 20703.8 9
249.0915 4927.7 2
250.0623 7835.6 3
253.0634 5264.4 2
255.0287 3544 1
255.0808 4660.6 2
257.0596 9685.6 4
258.0675 459827.2 219
259.0753 815785.4 388
260.083 162161.3 77
261.091 210571.8 100
262.0625 19482.3 9
263.0701 27395.7 13
269.0586 37666.2 17
270.0676 37755.3 17
271.0753 728499.6 347
272.083 9578.9 4
273.055 15579.7 7
274.0621 46877.8 22
275.0696 10036.1 4
277.0858 8288.8 3
285.0544 17379.8 8
286.0625 154994.9 73
287.0702 2097135.5 999
288.078 19783.1 9
289.0858 867470.1 413
297.055 11196 5
298.0616 16274.9 7
299.0707 8509.2 4
302.0582 14028 6
303.0654 8182.4 3
304.073 5597.7 2
305.0807 54831.1 26
313.0489 8845.6 4
315.0651 181616 86
316.0735 3908.3 1
333.0759 534080.2 254
//
