ACCESSION: MSBNK-LCSB-LU044954
RECORD_TITLE: Gibberellic acid; 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 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 3249
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3246
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 9037736.26709
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: splash10-0006-1930000000-9f6bd1c4009560612723
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 0.21
60.993 CHO3- 1 60.9931 -1.46
69.0346 C4H5O- 1 69.0346 -0.5
71.0502 C4H7O- 1 71.0502 0.07
73.0295 C3H5O2- 1 73.0295 0.1
79.0554 C6H7- 1 79.0553 0.84
83.0502 C5H7O- 1 83.0502 -0.06
93.0345 C6H5O- 1 93.0346 -0.62
95.0502 C6H7O- 1 95.0502 -0.58
105.0709 C8H9- 1 105.071 -0.65
107.0503 C7H7O- 1 107.0502 0.34
109.0659 C7H9O- 1 109.0659 0.54
119.05 C8H7O- 1 119.0502 -1.92
119.0866 C9H11- 1 119.0866 -0.58
121.0657 C8H9O- 1 121.0659 -1.32
128.063 C10H8- 1 128.0631 -1.12
129.0708 C10H9- 1 129.071 -1.32
131.0864 C10H11- 1 131.0866 -2.06
133.0658 C9H9O- 1 133.0659 -1
133.1023 C10H13- 1 133.1023 0.43
141.071 C11H9- 1 141.071 0.03
142.079 C11H10- 1 142.0788 1.12
143.0866 C11H11- 1 143.0866 -0.47
144.0582 C10H8O- 1 144.0581 0.99
145.0658 C10H9O- 1 145.0659 -0.67
145.1022 C11H13- 1 145.1023 -0.73
146.0736 C10H10O- 1 146.0737 -0.55
147.0813 C10H11O- 1 147.0815 -1.46
149.097 C10H13O- 1 149.0972 -1.19
155.0865 C12H11- 1 155.0866 -0.52
156.0578 C11H8O- 1 156.0581 -1.52
157.0657 C11H9O- 1 157.0659 -0.91
157.102 C12H13- 1 157.1023 -2.03
158.0737 C11H10O- 1 158.0737 -0.21
159.0813 C11H11O- 1 159.0815 -1.72
159.1189 C12H15- 1 159.1179 6.18
161.0971 C11H13O- 1 161.0972 -0.34
167.0864 C13H11- 1 167.0866 -1.56
169.0659 C12H9O- 1 169.0659 -0.19
169.1022 C13H13- 1 169.1023 -0.24
170.0736 C12H10O- 1 170.0737 -0.53
171.0816 C12H11O- 1 171.0815 0.65
171.1179 C13H15- 1 171.1179 -0.02
172.0894 C12H12O- 1 172.0894 0.13
173.0972 C12H13O- 1 173.0972 0.06
174.0688 C11H10O2- 1 174.0686 0.83
179.0866 C14H11- 1 179.0866 -0.23
181.0663 C13H9O- 1 181.0659 2.13
181.1022 C14H13- 1 181.1023 -0.36
183.0815 C13H11O- 1 183.0815 -0.27
183.1178 C14H15- 1 183.1179 -0.65
184.0529 C12H8O2- 1 184.053 -0.45
184.0888 C13H12O- 1 184.0894 -3.32
185.097 C13H13O- 1 185.0972 -0.81
187.0761 C12H11O2- 1 187.0765 -1.78
189.0918 C12H13O2- 1 189.0921 -1.49
192.0945 C15H12- 1 192.0944 0.23
193.1021 C15H13- 1 193.1023 -0.7
194.0738 C14H10O- 1 194.0737 0.23
197.0969 C14H13O- 1 197.0972 -1.43
197.1336 C15H17- 1 197.1336 0.38
198.0688 C13H10O2- 1 198.0686 1.02
199.0765 C13H11O2- 1 199.0765 0.42
199.113 C14H15O- 1 199.1128 0.91
201.1282 C14H17O- 1 201.1285 -1.27
205.1021 C16H13- 1 205.1023 -0.65
206.1102 C16H14- 1 206.1101 0.33
209.0971 C15H13O- 1 209.0972 -0.54
211.0762 C14H11O2- 1 211.0765 -1.12
211.1122 C15H15O- 1 211.1128 -2.96
212.0843 C14H12O2- 1 212.0843 0.27
213.0923 C14H13O2- 1 213.0921 1.07
213.1287 C15H17O- 1 213.1285 0.88
217.1019 C17H13- 1 217.1023 -1.81
219.1179 C17H15- 1 219.1179 -0.24
220.09 C16H12O- 1 220.0894 2.8
221.1335 C17H17- 1 221.1336 -0.21
225.0923 C15H13O2- 1 225.0921 0.99
227.1077 C15H15O2- 1 227.1078 -0.14
237.1284 C17H17O- 1 237.1285 -0.48
239.1092 C16H15O2- 1 239.1078 5.9
239.1439 C17H19O- 1 239.1441 -0.97
255.1393 C17H19O2- 1 255.1391 1.05
257.1552 C17H21O2- 1 257.1547 1.83
271.0974 C16H15O4- 1 271.0976 -0.57
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
55.0189 20275.3 9
57.0346 14205 6
60.993 5696.9 2
69.0346 11796.1 5
71.0502 214789.3 97
73.0295 60498.1 27
79.0554 2920.1 1
83.0502 180061.7 81
93.0345 2313.4 1
95.0502 9837 4
105.0709 31032.2 14
107.0503 12689 5
109.0659 3180 1
119.05 2808.8 1
119.0866 9740.7 4
121.0657 16555.1 7
128.063 3657.2 1
129.0708 5982.2 2
131.0864 5326.3 2
133.0658 17958.3 8
133.1023 4448.7 2
141.071 4295.3 1
142.079 3210.8 1
143.0866 2203180 999
144.0582 10458.5 4
145.0658 11377.2 5
145.1022 3521.6 1
146.0736 22002.7 9
147.0813 2920.3 1
149.097 8605 3
155.0865 7936.4 3
156.0578 3212 1
157.0657 7546.5 3
157.102 4122.5 1
158.0737 4027 1
159.0813 10302.2 4
159.1189 2234.1 1
161.0971 33550.4 15
167.0864 3270.3 1
169.0659 4405 1
169.1022 8577.3 3
170.0736 8446.2 3
171.0816 23812.2 10
171.1179 3312.6 1
172.0894 4895.5 2
173.0972 11004.4 4
174.0688 3360.8 1
179.0866 18866.3 8
181.0663 2887.2 1
181.1022 13079.8 5
183.0815 38380.5 17
183.1178 9055.7 4
184.0529 7098 3
184.0888 4783.4 2
185.097 22959.4 10
187.0761 4327.5 1
189.0918 3260.2 1
192.0945 4426.8 2
193.1021 76293.4 34
194.0738 4222.5 1
197.0969 8925.6 4
197.1336 19481 8
198.0688 5521.8 2
199.0765 21690.6 9
199.113 16335.3 7
201.1282 15498.9 7
205.1021 79648.7 36
206.1102 15407.5 6
209.0971 81618.8 37
211.0762 17042.9 7
211.1122 3708.1 1
212.0843 5644.5 2
213.0923 4885.8 2
213.1287 11190.9 5
217.1019 4130.9 1
219.1179 87513.8 39
220.09 2553.6 1
221.1335 346194.6 156
225.0923 4942.8 2
227.1077 225588.9 102
237.1284 13166.2 5
239.1092 2299 1
239.1439 5618.7 2
255.1393 9941 4
257.1552 3100.7 1
271.0974 3399.7 1
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