ACCESSION: MSBNK-LCSB-LU044953
RECORD_TITLE: Gibberellic acid; LC-ESI-QFT; MS2; CE: 45; 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 3262
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3260
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 8804997.505371
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: splash10-006x-2960000000-a6577f6a3ae641a4a57e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 0.14
57.0346 C3H5O- 1 57.0346 0.28
60.9932 CHO3- 1 60.9931 0.73
69.0347 C4H5O- 1 69.0346 1.15
71.0503 C4H7O- 1 71.0502 0.29
73.0295 C3H5O2- 1 73.0295 0.41
83.0502 C5H7O- 1 83.0502 0.13
93.0347 C6H5O- 1 93.0346 0.94
95.0503 C6H7O- 1 95.0502 0.62
105.071 C8H9- 1 105.071 0.22
107.0502 C7H7O- 1 107.0502 -0.73
119.0868 C9H11- 1 119.0866 1.4
121.0659 C8H9O- 1 121.0659 0.45
129.0708 C10H9- 1 129.071 -0.97
133.0659 C9H9O- 1 133.0659 0.03
133.1024 C10H13- 1 133.1023 0.89
143.0866 C11H11- 1 143.0866 -0.15
145.0657 C10H9O- 1 145.0659 -0.99
146.0735 C10H10O- 1 146.0737 -1.38
149.0971 C10H13O- 1 149.0972 -0.48
155.0865 C12H11- 1 155.0866 -0.81
157.0656 C11H9O- 1 157.0659 -1.88
157.1022 C12H13- 1 157.1023 -0.57
158.0734 C11H10O- 1 158.0737 -2.24
159.0814 C11H11O- 1 159.0815 -1.05
159.1179 C12H15- 1 159.1179 0.14
161.0972 C11H13O- 1 161.0972 0.04
169.0663 C12H9O- 1 169.0659 2.43
169.1023 C13H13- 1 169.1023 0.21
170.0733 C12H10O- 1 170.0737 -2.15
171.0813 C12H11O- 1 171.0815 -1.22
171.1176 C13H15- 1 171.1179 -1.99
172.0893 C12H12O- 1 172.0894 -0.22
173.0972 C12H13O- 1 173.0972 0.06
179.0866 C14H11- 1 179.0866 -0.23
181.1025 C14H13- 1 181.1023 0.99
183.0816 C13H11O- 1 183.0815 0.4
183.1177 C14H15- 1 183.1179 -1.32
184.0896 C13H12O- 1 184.0894 1.41
185.061 C12H9O2- 1 185.0608 1.05
185.0971 C13H13O- 1 185.0972 -0.56
187.0763 C12H11O2- 1 187.0765 -0.56
187.1127 C13H15O- 1 187.1128 -0.6
189.092 C12H13O2- 1 189.0921 -0.76
193.1022 C15H13- 1 193.1023 -0.54
197.0972 C14H13O- 1 197.0972 0.19
197.1337 C15H17- 1 197.1336 0.46
198.0684 C13H10O2- 1 198.0686 -0.91
199.0763 C13H11O2- 1 199.0765 -0.96
199.113 C14H15O- 1 199.1128 0.99
201.1284 C14H17O- 1 201.1285 -0.21
205.1022 C16H13- 1 205.1023 -0.27
206.1101 C16H14- 1 206.1101 -0.04
209.0972 C15H13O- 1 209.0972 -0.17
211.0768 C14H11O2- 1 211.0765 1.7
211.113 C15H15O- 1 211.1128 0.65
212.0846 C14H12O2- 1 212.0843 1.42
213.0919 C14H13O2- 1 213.0921 -0.87
213.1287 C15H17O- 1 213.1285 1.1
215.1439 C15H19O- 1 215.1441 -1.02
217.1231 C14H17O2- 1 217.1234 -1.44
219.1179 C17H15- 1 219.1179 -0.24
220.0895 C16H12O- 1 220.0894 0.72
221.1336 C17H17- 1 221.1336 0
223.1126 C16H15O- 1 223.1128 -0.9
227.1078 C15H15O2- 1 227.1078 0.13
237.1282 C17H17O- 1 237.1285 -1.06
239.1075 C16H15O2- 1 239.1078 -1.25
239.1442 C17H19O- 1 239.1441 0.12
241.1233 C16H17O2- 1 241.1234 -0.46
243.0657 C14H11O4- 1 243.0663 -2.25
245.118 C15H17O3- 1 245.1183 -1.38
253.1232 C17H17O2- 1 253.1234 -0.89
255.139 C17H19O2- 1 255.1391 -0.15
257.1548 C17H21O2- 1 257.1547 0.53
265.1237 C18H17O2- 1 265.1234 1.14
271.0979 C16H15O4- 1 271.0976 1.35
273.1502 C17H21O3- 1 273.1496 1.99
283.1338 C18H19O3- 1 283.134 -0.58
301.1447 C18H21O4- 1 301.1445 0.65
345.135 C19H21O6- 1 345.1344 1.76
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
55.0189 7310.3 3
57.0346 10050.8 4
60.9932 5334.8 2
69.0347 7164.3 3
71.0503 358461.6 174
73.0295 112241.8 54
83.0502 243409.8 118
93.0347 2451.1 1
95.0503 10158.4 4
105.071 30529.1 14
107.0502 7791.1 3
119.0868 7435.4 3
121.0659 6487.7 3
129.0708 2402.3 1
133.0659 10008.8 4
133.1024 3433 1
143.0866 2049277.9 999
145.0657 8568.4 4
146.0735 17158.7 8
149.0971 12126 5
155.0865 7633.1 3
157.0656 3100.7 1
157.1022 2352.4 1
158.0734 2983 1
159.0814 18518.2 9
159.1179 3481 1
161.0972 77402.6 37
169.0663 2577.1 1
169.1023 8862.1 4
170.0733 2616.3 1
171.0813 13606.2 6
171.1176 6578.8 3
172.0893 7129 3
173.0972 18935.9 9
179.0866 6849.1 3
181.1025 4311.3 2
183.0816 19983.3 9
183.1177 11390.6 5
184.0896 4240 2
185.061 3268.9 1
185.0971 23275.9 11
187.0763 5482 2
187.1127 2645.7 1
189.092 4187.5 2
193.1022 31497.8 15
197.0972 13128.2 6
197.1337 39424.7 19
198.0684 6851.8 3
199.0763 19811.1 9
199.113 20180.8 9
201.1284 58046.3 28
205.1022 13290.7 6
206.1101 8738 4
209.0972 28756.2 14
211.0768 3935 1
211.113 5047.3 2
212.0846 3536.2 1
213.0919 3051.2 1
213.1287 37430.7 18
215.1439 7271.8 3
217.1231 6628.3 3
219.1179 34413.5 16
220.0895 3005.7 1
221.1336 748288 364
223.1126 4598 2
227.1078 472694.5 230
237.1282 22284.8 10
239.1075 4300.5 2
239.1442 64868.1 31
241.1233 3781.9 1
243.0657 11857.1 5
245.118 3041.9 1
253.1232 5979.9 2
255.139 29591.6 14
257.1548 33366.6 16
265.1237 9172.8 4
271.0979 41328 20
273.1502 2635.4 1
283.1338 28549.3 13
301.1447 8938.7 4
345.135 8096.6 3
//
