ACCESSION: MSBNK-LCSB-LU044952
RECORD_TITLE: Gibberellic acid; LC-ESI-QFT; MS2; CE: 30; 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 3255
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3254
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 9441319.419434
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-3891000000-fe426aefc92596e24afe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 0.28
60.9931 CHO3- 1 60.9931 -0.27
69.0346 C4H5O- 1 69.0346 -0.06
71.0503 C4H7O- 1 71.0502 0.18
73.0295 C3H5O2- 1 73.0295 0.2
83.0502 C5H7O- 1 83.0502 0.13
95.0503 C6H7O- 1 95.0502 0.54
105.071 C8H9- 1 105.071 0.08
107.0504 C7H7O- 1 107.0502 1.2
119.0496 C8H7O- 1 119.0502 -5.13
133.0658 C9H9O- 1 133.0659 -0.66
143.0866 C11H11- 1 143.0866 -0.15
145.066 C10H9O- 1 145.0659 0.59
145.1022 C11H13- 1 145.1023 -0.21
146.0737 C10H10O- 1 146.0737 0.08
147.0813 C10H11O- 1 147.0815 -1.35
149.0972 C10H13O- 1 149.0972 -0.17
155.0867 C12H11- 1 155.0866 0.17
157.0655 C11H9O- 1 157.0659 -2.17
159.0812 C11H11O- 1 159.0815 -2.01
159.1179 C12H15- 1 159.1179 0.05
161.0972 C11H13O- 1 161.0972 -0.05
169.0662 C12H9O- 1 169.0659 1.98
169.1022 C13H13- 1 169.1023 -0.42
171.0816 C12H11O- 1 171.0815 0.65
173.0605 C11H9O2- 1 173.0608 -2
173.0973 C12H13O- 1 173.0972 0.59
175.0765 C11H11O2- 1 175.0765 0.41
181.1025 C14H13- 1 181.1023 0.99
183.0817 C13H11O- 1 183.0815 0.73
183.1178 C14H15- 1 183.1179 -0.65
185.0972 C13H13O- 1 185.0972 0.18
187.0766 C12H11O2- 1 187.0765 0.58
187.1126 C13H15O- 1 187.1128 -1.34
189.0919 C12H13O2- 1 189.0921 -1.33
197.0973 C14H13O- 1 197.0972 0.81
197.1335 C15H17- 1 197.1336 -0.24
199.0767 C13H11O2- 1 199.0765 1.34
199.1129 C14H15O- 1 199.1128 0.53
201.1284 C14H17O- 1 201.1285 -0.21
205.1016 C16H13- 1 205.1023 -3.1
209.0967 C15H13O- 1 209.0972 -2.36
211.1125 C15H15O- 1 211.1128 -1.74
213.1285 C15H17O- 1 213.1285 0.1
215.1074 C14H15O2- 1 215.1078 -1.83
215.1438 C15H19O- 1 215.1441 -1.44
217.1231 C14H17O2- 1 217.1234 -1.23
219.1179 C17H15- 1 219.1179 -0.1
221.1336 C17H17- 1 221.1336 0.06
223.1125 C16H15O- 1 223.1128 -1.38
225.0919 C15H13O2- 1 225.0921 -0.97
227.1078 C15H15O2- 1 227.1078 0.2
235.1126 C17H15O- 1 235.1128 -0.82
237.1285 C17H17O- 1 237.1285 -0.03
239.1442 C17H19O- 1 239.1441 0.12
241.1237 C16H17O2- 1 241.1234 1.44
243.066 C14H11O4- 1 243.0663 -1.25
243.1389 C16H19O2- 1 243.1391 -0.69
245.1178 C15H17O3- 1 245.1183 -2.25
251.1076 C17H15O2- 1 251.1078 -0.61
253.1234 C17H17O2- 1 253.1234 -0.04
255.1391 C17H19O2- 1 255.1391 0.27
257.1547 C17H21O2- 1 257.1547 0.17
265.1232 C18H17O2- 1 265.1234 -0.93
269.1185 C17H17O3- 1 269.1183 0.85
271.0976 C16H15O4- 1 271.0976 0.22
273.1495 C17H21O3- 1 273.1496 -0.58
283.134 C18H19O3- 1 283.134 0.28
301.1445 C18H21O4- 1 301.1445 0.04
327.1236 C19H19O5- 1 327.1238 -0.57
345.1343 C19H21O6- 1 345.1344 -0.28
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
57.0346 8767.1 4
60.9931 7190.6 4
69.0346 3530 1
71.0503 414549.7 232
73.0295 99464.6 55
83.0502 300744.7 168
95.0503 5938.3 3
105.071 8867.5 4
107.0504 3263.3 1
119.0496 2262.4 1
133.0658 4693.9 2
143.0866 1779141 999
145.066 3781.3 2
145.1022 2225.6 1
146.0737 3491.3 1
147.0813 3954 2
149.0972 2753.7 1
155.0867 10785.3 6
157.0655 4668.5 2
159.0812 12624.2 7
159.1179 2032.8 1
161.0972 106460.8 59
169.0662 3526 1
169.1022 7254.1 4
171.0816 8280.2 4
173.0605 2533.7 1
173.0973 10458.4 5
175.0765 5449.8 3
181.1025 2607.6 1
183.0817 10771.8 6
183.1178 4940.8 2
185.0972 18231 10
187.0766 6033.7 3
187.1126 2850.5 1
189.0919 3098.3 1
197.0973 15056.2 8
197.1335 21027.4 11
199.0767 4955.9 2
199.1129 35989.5 20
201.1284 55123.7 30
205.1016 2851.8 1
209.0967 5515.6 3
211.1125 7240 4
213.1285 88923.3 49
215.1074 7015.5 3
215.1438 10199.8 5
217.1231 3066.9 1
219.1179 4210.9 2
221.1336 757415.1 425
223.1125 6763.1 3
225.0919 8659.8 4
227.1078 357211.9 200
235.1126 7941.6 4
237.1285 37803 21
239.1442 445627.7 250
241.1237 7213.3 4
243.066 7545.8 4
243.1389 2657.2 1
245.1178 6126.6 3
251.1076 8905.6 5
253.1234 57488.2 32
255.1391 28448.5 15
257.1547 143864.8 80
265.1232 9015.8 5
269.1185 4260.3 2
271.0976 157092.7 88
273.1495 8541.9 4
283.134 100092.2 56
301.1445 130384.1 73
327.1236 31430.9 17
345.1343 329452.4 184
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