ACCESSION: MSBNK-LCSB-LU044955
RECORD_TITLE: Gibberellic acid; 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 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 3271
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3269
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 8923248.956543
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: splash10-0006-1910000000-18c5e9fdf051dc41a692
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 -0.69
57.0346 C3H5O- 1 57.0346 0.01
60.9931 CHO3- 1 60.9931 0.16
65.0397 C5H5- 1 65.0397 0.94
69.0345 C4H5O- 1 69.0346 -1.28
71.0503 C4H7O- 1 71.0502 0.4
73.0295 C3H5O2- 1 73.0295 0.62
79.0554 C6H7- 1 79.0553 1.04
83.0503 C5H7O- 1 83.0502 0.4
93.0346 C6H5O- 1 93.0346 -0.05
95.0503 C6H7O- 1 95.0502 0.54
105.071 C8H9- 1 105.071 0.08
107.0503 C7H7O- 1 107.0502 0.56
109.0659 C7H9O- 1 109.0659 0.19
119.0866 C9H11- 1 119.0866 0.12
121.066 C8H9O- 1 121.0659 0.82
128.0632 C10H8- 1 128.0631 0.19
129.071 C10H9- 1 129.071 0.21
130.0422 C9H6O- 1 130.0424 -1.57
131.0867 C10H11- 1 131.0866 0.38
133.0659 C9H9O- 1 133.0659 -0.08
133.1025 C10H13- 1 133.1023 1.34
141.0714 C11H9- 1 141.071 3.06
142.0788 C11H10- 1 142.0788 0.16
143.0866 C11H11- 1 143.0866 -0.04
144.0579 C10H8O- 1 144.0581 -0.91
145.066 C10H9O- 1 145.0659 1.11
146.0736 C10H10O- 1 146.0737 -0.55
149.0971 C10H13O- 1 149.0972 -0.78
155.0866 C12H11- 1 155.0866 0.07
156.0582 C11H8O- 1 156.0581 0.73
157.066 C11H9O- 1 157.0659 0.74
157.1026 C12H13- 1 157.1023 2.05
158.0735 C11H10O- 1 158.0737 -1.56
159.0814 C11H11O- 1 159.0815 -0.76
160.0526 C10H8O2- 1 160.053 -2.12
161.0971 C11H13O- 1 161.0972 -0.43
167.0864 C13H11- 1 167.0866 -1.1
169.066 C12H9O- 1 169.0659 0.44
169.1019 C13H13- 1 169.1023 -2.5
170.0739 C12H10O- 1 170.0737 0.82
171.0814 C12H11O- 1 171.0815 -0.69
174.0686 C11H10O2- 1 174.0686 -0.4
179.0867 C14H11- 1 179.0866 0.2
181.0665 C13H9O- 1 181.0659 3.4
181.1021 C14H13- 1 181.1023 -0.78
183.0814 C13H11O- 1 183.0815 -0.6
183.118 C14H15- 1 183.1179 0.52
184.053 C12H8O2- 1 184.053 -0.04
184.0893 C13H12O- 1 184.0894 -0.58
185.0608 C12H9O2- 1 185.0608 0.06
185.0971 C13H13O- 1 185.0972 -0.4
192.0948 C15H12- 1 192.0944 1.82
193.1022 C15H13- 1 193.1023 -0.46
194.0734 C14H10O- 1 194.0737 -1.5
197.0609 C13H9O2- 1 197.0608 0.39
197.0972 C14H13O- 1 197.0972 0.04
197.1334 C15H17- 1 197.1336 -1.09
198.0688 C13H10O2- 1 198.0686 1.02
199.0768 C13H11O2- 1 199.0765 1.57
199.1133 C14H15O- 1 199.1128 2.52
203.0867 C16H11- 1 203.0866 0.6
205.1023 C16H13- 1 205.1023 -0.05
206.1101 C16H14- 1 206.1101 -0.04
209.0972 C15H13O- 1 209.0972 0.04
211.0765 C14H11O2- 1 211.0765 0.4
212.0839 C14H12O2- 1 212.0843 -1.67
217.1024 C17H13- 1 217.1023 0.79
219.1179 C17H15- 1 219.1179 -0.17
221.1336 C17H17- 1 221.1336 0.13
227.1076 C15H15O2- 1 227.1078 -0.47
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
55.0189 23146.6 13
57.0346 8581 4
60.9931 1879.9 1
65.0397 1897.5 1
69.0345 10274.7 5
71.0503 112603.3 63
73.0295 35003.3 19
79.0554 2661.2 1
83.0503 100645 56
93.0346 4597.4 2
95.0503 4916.3 2
105.071 38560.4 21
107.0503 5315.2 3
109.0659 2627.6 1
119.0866 7789.3 4
121.066 14188.3 8
128.0632 5612.6 3
129.071 8155.5 4
130.0422 3312.1 1
131.0867 4971.4 2
133.0659 10973.6 6
133.1025 2609.8 1
141.0714 5293.9 2
142.0788 7166 4
143.0866 1765411.4 999
144.0579 10866.9 6
145.066 5901.1 3
146.0736 9825.9 5
149.0971 2221.7 1
155.0866 22248.1 12
156.0582 7157 4
157.066 12181.2 6
157.1026 2714.1 1
158.0735 3178.9 1
159.0814 4822.8 2
160.0526 3199.4 1
161.0971 11714.4 6
167.0864 3942.6 2
169.066 7903.9 4
169.1019 4959.2 2
170.0739 8817.6 4
171.0814 19349.7 10
174.0686 6036.1 3
179.0867 22002.2 12
181.0665 2304 1
181.1021 12752.1 7
183.0814 29743.1 16
183.118 3298 1
184.053 10896.3 6
184.0893 2480.8 1
185.0608 2707.6 1
185.0971 9918.9 5
192.0948 6787.2 3
193.1022 54528.4 30
194.0734 3209.9 1
197.0609 4872.3 2
197.0972 7067.4 3
197.1334 5055.4 2
198.0688 2367 1
199.0768 5073.6 2
199.1133 5010.1 2
203.0867 2779.7 1
205.1023 113033.7 63
206.1101 6955.3 3
209.0972 71180.1 40
211.0765 14186.6 8
212.0839 3161.2 1
217.1024 4879.9 2
219.1179 84891.8 48
221.1336 87218.6 49
227.1076 35954.6 20
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