ACCESSION: MSBNK-LCSB-LU044956
RECORD_TITLE: Gibberellic acid; 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 449
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3253
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3251
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Gibberellic acid
CH$NAME: (1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H22O6
CH$EXACT_MASS: 346.1416
CH$SMILES: C[C@@]12[C@H]3[C@H](C(O)=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@]3(OC1=O)C=C[C@@H]2O
CH$IUPAC: InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1
CH$LINK: CAS
77-06-5
CH$LINK: CHEBI
28833
CH$LINK: KEGG
C01699
CH$LINK: LIPIDMAPS
LMPR0104170002
CH$LINK: PUBCHEM
CID:6466
CH$LINK: INCHIKEY
IXORZMNAPKEEDV-OBDJNFEBSA-N
CH$LINK: CHEMSPIDER
6223
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 13.063 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 305.0968
MS$FOCUSED_ION: PRECURSOR_M/Z 345.1344
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8045184.109375
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: splash10-0006-1910000000-9abf1f90232d03708ed3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 -0.97
57.0346 C3H5O- 1 57.0346 -0.12
65.0397 C5H5- 1 65.0397 0.35
69.0346 C4H5O- 1 69.0346 0.05
71.0503 C4H7O- 1 71.0502 0.4
73.0295 C3H5O2- 1 73.0295 -0.53
79.0554 C6H7- 1 79.0553 0.65
83.0502 C5H7O- 1 83.0502 -0.06
93.0346 C6H5O- 1 93.0346 0.53
105.071 C8H9- 1 105.071 -0.07
107.0503 C7H7O- 1 107.0502 0.77
119.0865 C9H11- 1 119.0866 -1.29
121.0659 C8H9O- 1 121.0659 0.32
128.0631 C10H8- 1 128.0631 -0.77
129.0708 C10H9- 1 129.071 -1.68
130.0426 C9H6O- 1 130.0424 1.36
131.0861 C10H11- 1 131.0866 -3.69
133.0659 C9H9O- 1 133.0659 -0.08
141.0711 C11H9- 1 141.071 0.78
142.0789 C11H10- 1 142.0788 0.48
143.0866 C11H11- 1 143.0866 -0.15
144.058 C10H8O- 1 144.0581 -0.49
145.0658 C10H9O- 1 145.0659 -0.36
155.0868 C12H11- 1 155.0866 1.25
156.058 C11H8O- 1 156.0581 -0.64
157.066 C11H9O- 1 157.0659 0.65
160.0532 C10H8O2- 1 160.053 1.22
167.0862 C13H11- 1 167.0866 -2.56
169.0659 C12H9O- 1 169.0659 0.08
169.1021 C13H13- 1 169.1023 -1.14
170.074 C12H10O- 1 170.0737 1.44
171.0814 C12H11O- 1 171.0815 -0.69
174.0686 C11H10O2- 1 174.0686 0.04
179.0866 C14H11- 1 179.0866 -0.06
181.1026 C14H13- 1 181.1023 1.66
183.0815 C13H11O- 1 183.0815 -0.1
184.0528 C12H8O2- 1 184.053 -0.7
185.0971 C13H13O- 1 185.0972 -0.23
192.0947 C15H12- 1 192.0944 1.42
193.1023 C15H13- 1 193.1023 0.01
197.0614 C13H9O2- 1 197.0608 3.18
197.097 C14H13O- 1 197.0972 -0.74
203.0868 C16H11- 1 203.0866 0.9
205.1022 C16H13- 1 205.1023 -0.35
209.0972 C15H13O- 1 209.0972 -0.1
211.0763 C14H11O2- 1 211.0765 -0.9
217.1027 C17H13- 1 217.1023 1.78
219.1178 C17H15- 1 219.1179 -0.44
221.1333 C17H17- 1 221.1336 -1.45
227.1086 C15H15O2- 1 227.1078 3.62
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
55.0189 24964.7 24
57.0346 3652.1 3
65.0397 2744.3 2
69.0346 7847.4 7
71.0503 44851 43
73.0295 12994.3 12
79.0554 3516.3 3
83.0502 47235.8 45
93.0346 2245.4 2
105.071 22532.4 21
107.0503 5201.9 5
119.0865 2605.1 2
121.0659 8413.4 8
128.0631 10615.3 10
129.0708 4776.1 4
130.0426 4370.6 4
131.0861 2110.6 2
133.0659 2471 2
141.0711 5287.3 5
142.0789 6387.1 6
143.0866 1034590.8 999
144.058 6174.7 5
145.0658 3882.6 3
155.0868 23098.2 22
156.058 4160.5 4
157.066 8807.9 8
160.0532 3838.3 3
167.0862 2216.1 2
169.0659 7018 6
169.1021 4824.1 4
170.074 4096 3
171.0814 7396.7 7
174.0686 7265.7 7
179.0866 12776.6 12
181.1026 8877.4 8
183.0815 17792.5 17
184.0528 3504.9 3
185.0971 5044.3 4
192.0947 2693.7 2
193.1023 22757.3 21
197.0614 3679.4 3
197.097 4177.1 4
203.0868 6231.8 6
205.1022 96285.4 92
209.0972 31806.5 30
211.0763 14330.2 13
217.1027 3543.2 3
219.1178 42081.5 40
221.1333 11334.5 10
227.1086 2288 2
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