ACCESSION: MSBNK-LCSB-LU078806
RECORD_TITLE: Fluorescein; LC-ESI-QFT; MS2; CE: 90; 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 8283
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8281
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 16279425.5
MS$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$SPLASH: splash10-0udi-0290000000-7519aaa710cd8ce5afd3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.28
53.0386 C4H5+ 1 53.0386 0.69
55.0178 C3H3O+ 1 55.0178 -0.08
65.0386 C5H5+ 1 65.0386 -0.33
67.0177 C4H3O+ 1 67.0178 -2.49
68.9971 C3HO2+ 1 68.9971 -0.64
71.0128 C3H3O2+ 1 71.0128 -0.05
77.0384 C6H5+ 1 77.0386 -1.79
81.0334 C5H5O+ 1 81.0335 -1.37
91.0542 C7H7+ 1 91.0542 -0.2
93.0335 C6H5O+ 1 93.0335 0.09
94.0414 C6H6O+ 1 94.0413 0.36
95.0128 C5H3O2+ 1 95.0128 0.39
95.0491 C6H7O+ 1 95.0491 -0.18
103.0542 C8H7+ 1 103.0542 -0.17
105.0336 C7H5O+ 1 105.0335 0.64
107.0492 C7H7O+ 1 107.0491 0.57
109.0284 C6H5O2+ 1 109.0284 -0.2
111.044 C6H7O2+ 1 111.0441 -0.53
115.0542 C9H7+ 1 115.0542 0
117.0698 C9H9+ 1 117.0699 -0.84
119.0128 C7H3O2+ 1 119.0128 0.35
121.0285 C7H5O2+ 1 121.0284 0.53
127.0542 C10H7+ 1 127.0542 -0.22
128.0621 C10H8+ 1 128.0621 0.11
131.0491 C9H7O+ 1 131.0491 0
133.0284 C8H5O2+ 1 133.0284 -0.24
134.0357 C8H6O2+ 1 134.0362 -4.2
137.0234 C7H5O3+ 1 137.0233 0.24
139.0542 C11H7+ 1 139.0542 0.07
140.062 C11H8+ 1 140.0621 -0.67
141.0698 C11H9+ 1 141.0699 -0.87
143.0492 C10H7O+ 1 143.0491 0.19
145.0648 C10H9O+ 1 145.0648 -0.09
147.0443 C9H7O2+ 1 147.0441 1.66
152.062 C12H8+ 1 152.0621 -0.45
153.0699 C12H9+ 1 153.0699 0.17
155.0492 C11H7O+ 1 155.0491 0.16
156.057 C11H8O+ 1 156.057 0.17
157.0648 C11H9O+ 1 157.0648 0.28
159.0438 C10H7O2+ 1 159.0441 -1.36
165.0699 C13H9+ 1 165.0699 0.23
167.0491 C12H7O+ 1 167.0491 -0.42
167.0853 C13H11+ 1 167.0855 -1.3
168.057 C12H8O+ 1 168.057 0.23
169.065 C12H9O+ 1 169.0648 1.15
171.044 C11H7O2+ 1 171.0441 -0.21
173.0598 C11H9O2+ 1 173.0597 0.53
176.062 C14H8+ 1 176.0621 -0.41
177.0698 C14H9+ 1 177.0699 -0.56
178.0777 C14H10+ 1 178.0777 -0.03
179.0856 C14H11+ 1 179.0855 0.42
181.0647 C13H9O+ 1 181.0648 -0.68
183.044 C12H7O2+ 1 183.0441 -0.18
184.0519 C12H8O2+ 1 184.0519 -0.07
187.0392 C11H7O3+ 1 187.039 1.17
187.0544 C15H7+ 1 187.0542 0.7
189.0699 C15H9+ 1 189.0699 -0.07
190.0777 C15H10+ 1 190.0777 0.03
191.0855 C15H11+ 1 191.0855 -0.35
192.0569 C14H8O+ 1 192.057 -0.12
193.0648 C14H9O+ 1 193.0648 0.14
194.0726 C14H10O+ 1 194.0726 -0.07
195.0438 C13H7O2+ 1 195.0441 -1.1
195.0805 C14H11O+ 1 195.0804 0.19
196.0521 C13H8O2+ 1 196.0519 1.26
197.0598 C13H9O2+ 1 197.0597 0.28
199.039 C12H7O3+ 1 199.039 0.14
200.062 C16H8+ 1 200.0621 -0.05
201.0547 C12H9O3+ 1 201.0546 0.34
201.07 C16H9+ 1 201.0699 0.43
202.0777 C16H10+ 1 202.0777 0
203.0855 C16H11+ 1 203.0855 -0.27
204.0934 C16H12+ 1 204.0934 0.13
205.0648 C15H9O+ 1 205.0648 0.2
205.1011 C16H13+ 1 205.1012 -0.36
206.0727 C15H10O+ 1 206.0726 0.38
207.0804 C15H11O+ 1 207.0804 -0.26
209.0593 C14H9O2+ 1 209.0597 -1.91
211.0391 C13H7O3+ 1 211.039 0.8
213.0699 C17H9+ 1 213.0699 -0.06
214.0777 C17H10+ 1 214.0777 -0.1
215.0855 C17H11+ 1 215.0855 -0.07
216.057 C16H8O+ 1 216.057 0.28
216.0935 C17H12+ 1 216.0934 0.59
217.0648 C16H9O+ 1 217.0648 0.09
218.0726 C16H10O+ 1 218.0726 -0.23
219.0804 C16H11O+ 1 219.0804 -0.06
220.0519 C15H8O2+ 1 220.0519 0.29
221.0595 C15H9O2+ 1 221.0597 -1.06
224.0622 C18H8+ 1 224.0621 0.59
225.0701 C18H9+ 1 225.0699 0.82
226.0774 C18H10+ 1 226.0777 -1.39
228.0426 C13H8O4+ 1 228.0417 3.73
229.0496 C13H9O4+ 1 229.0495 0.47
229.0647 C17H9O+ 1 229.0648 -0.45
230.0726 C17H10O+ 1 230.0726 0.11
231.0805 C17H11O+ 1 231.0804 0.08
232.0885 C17H12O+ 1 232.0883 1.09
233.0598 C16H9O2+ 1 233.0597 0.23
233.096 C17H13O+ 1 233.0961 -0.46
234.0674 C16H10O2+ 1 234.0675 -0.46
235.0746 C16H11O2+ 1 235.0754 -3.29
237.0553 C15H9O3+ 1 237.0546 2.88
241.0645 C18H9O+ 1 241.0648 -1
242.0726 C18H10O+ 1 242.0726 -0.22
243.0804 C18H11O+ 1 243.0804 -0.19
244.0883 C18H12O+ 1 244.0883 0.02
245.0596 C17H9O2+ 1 245.0597 -0.6
246.0676 C17H10O2+ 1 246.0675 0.48
247.0753 C17H11O2+ 1 247.0754 -0.12
248.0829 C17H12O2+ 1 248.0832 -1.01
249.0543 C16H9O3+ 1 249.0546 -1.26
250.0621 C16H10O3+ 1 250.0624 -1.47
253.0648 C19H9O+ 1 253.0648 -0.13
255.0814 C19H11O+ 1 255.0804 3.74
257.0598 C18H9O2+ 1 257.0597 0.35
258.0676 C18H10O2+ 1 258.0675 0.08
259.0754 C18H11O2+ 1 259.0754 0.04
260.0832 C18H12O2+ 1 260.0832 -0.11
261.0908 C18H13O2+ 1 261.091 -0.85
262.0622 C17H10O3+ 1 262.0624 -0.85
263.0704 C17H11O3+ 1 263.0703 0.39
269.0593 C19H9O2+ 1 269.0597 -1.34
270.0673 C19H10O2+ 1 270.0675 -0.92
271.0753 C19H11O2+ 1 271.0754 -0.27
273.0541 C18H9O3+ 1 273.0546 -1.87
274.0623 C18H10O3+ 1 274.0624 -0.45
275.0705 C18H11O3+ 1 275.0703 0.85
285.0548 C19H9O3+ 1 285.0546 0.49
286.0624 C19H10O3+ 1 286.0624 -0.18
287.0703 C19H11O3+ 1 287.0703 0.1
288.0789 C19H12O3+ 1 288.0781 2.93
289.0858 C19H13O3+ 1 289.0859 -0.28
297.0548 C20H9O3+ 1 297.0546 0.71
298.0625 C20H10O3+ 1 298.0624 0.06
299.0702 C20H11O3+ 1 299.0703 -0.07
302.0576 C19H10O4+ 1 302.0574 0.68
305.0807 C19H13O4+ 1 305.0808 -0.42
313.0481 C20H9O4+ 1 313.0495 -4.55
315.0653 C20H11O4+ 1 315.0652 0.27
333.0758 C20H13O5+ 1 333.0757 0.05
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
53.0023 7995.9 3
53.0386 30964.7 11
55.0178 37747.8 14
65.0386 140391.3 53
67.0177 3331.1 1
68.9971 163866 62
71.0128 7019.4 2
77.0384 14825 5
81.0334 26728.2 10
91.0542 19588.8 7
93.0335 6505.4 2
94.0414 9740.5 3
95.0128 6989.8 2
95.0491 74883.2 28
103.0542 32092 12
105.0336 67918.1 25
107.0492 9458 3
109.0284 3159.2 1
111.044 10653 4
115.0542 157518.8 60
117.0698 28039.8 10
119.0128 11004 4
121.0285 12481.2 4
127.0542 32168 12
128.0621 70991.9 27
131.0491 79047.5 30
133.0284 10139.9 3
134.0357 3756.3 1
137.0234 17470.2 6
139.0542 187125.5 71
140.062 50502 19
141.0698 25873.1 9
143.0492 22556.8 8
145.0648 54832.6 20
147.0443 4200.2 1
152.062 50423.4 19
153.0699 23589.8 8
155.0492 130949.5 49
156.057 12966.4 4
157.0648 8060.4 3
159.0438 7250 2
165.0699 152624.6 58
167.0491 21269.2 8
167.0853 7002.7 2
168.057 120382.6 45
169.065 21432.3 8
171.044 34670.3 13
173.0598 28548.1 10
176.062 59063.6 22
177.0698 44446.5 16
178.0777 181316.9 69
179.0856 29360.9 11
181.0647 38035.3 14
183.044 19772.3 7
184.0519 112412.6 42
187.0392 11763.1 4
187.0544 10394.1 3
189.0699 667112.1 254
190.0777 223958.5 85
191.0855 120130.5 45
192.0569 10797.7 4
193.0648 11138.7 4
194.0726 11669 4
195.0438 6488 2
195.0805 6107.2 2
196.0521 26719 10
197.0598 14694.6 5
199.039 21874.7 8
200.062 49205.3 18
201.0547 71972.3 27
201.07 48779.7 18
202.0777 2621617.5 999
203.0855 619048.4 235
204.0934 49952.4 19
205.0648 183487.3 69
205.1011 12001.4 4
206.0727 17828.1 6
207.0804 31193.9 11
209.0593 3630 1
211.0391 12817.5 4
213.0699 381881.2 145
214.0777 98799.8 37
215.0855 752951.3 286
216.057 8040.9 3
216.0935 15800.8 6
217.0648 30523.7 11
218.0726 227384.5 86
219.0804 84811.4 32
220.0519 4830.9 1
221.0595 34971.9 13
224.0622 14631.7 5
225.0701 4702.9 1
226.0774 24114.9 9
228.0426 13372.5 5
229.0496 136496.3 52
229.0647 131803.5 50
230.0726 99424.6 37
231.0805 948340.6 361
232.0885 30006.4 11
233.0598 49738.1 18
233.096 127701.2 48
234.0674 86746.9 33
235.0746 16190.2 6
237.0553 3325.4 1
241.0645 39267.1 14
242.0726 284390.2 108
243.0804 183922.6 70
244.0883 35890.5 13
245.0596 77079.9 29
246.0676 37276.2 14
247.0753 65588 24
248.0829 5040.3 1
249.0543 11852.5 4
250.0621 9148.1 3
253.0648 9660.7 3
255.0814 4545.7 1
257.0598 24049.3 9
258.0676 603636.1 230
259.0754 611449.8 233
260.0832 124647.5 47
261.0908 45704.1 17
262.0622 18243.2 6
263.0704 11838.4 4
269.0593 50104.5 19
270.0673 30618.2 11
271.0753 380516.2 145
273.0541 4437.3 1
274.0623 24463.9 9
275.0705 12763.9 4
285.0548 30750.3 11
286.0624 94299.5 35
287.0703 921510.4 351
288.0789 5424.6 2
289.0858 140538.9 53
297.0548 6204.6 2
298.0625 4398.4 1
299.0702 4219.8 1
302.0576 11409.6 4
305.0807 3072.5 1
313.0481 3738.1 1
315.0653 52769.6 20
333.0758 18056.3 6
//
