ACCESSION: MSBNK-LCSB-LU044951
RECORD_TITLE: Gibberellic acid; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 8457826.971191
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$SPLASH: splash10-0002-0159000000-d78c40d7b88a86d5c882
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 0.28
  60.9931 CHO3- 1 60.9931 -0.02
  71.0503 C4H7O- 1 71.0502 0.18
  73.0295 C3H5O2- 1 73.0295 -0.53
  83.0503 C5H7O- 1 83.0502 0.22
  107.0502 C7H7O- 1 107.0502 -0.37
  143.0866 C11H11- 1 143.0866 -0.15
  145.0659 C10H9O- 1 145.0659 0.27
  147.0816 C10H11O- 1 147.0815 0.72
  155.0865 C12H11- 1 155.0866 -0.62
  157.066 C11H9O- 1 157.0659 0.45
  159.0813 C11H11O- 1 159.0815 -1.34
  161.0972 C11H13O- 1 161.0972 0.04
  169.0662 C12H9O- 1 169.0659 1.89
  169.1025 C13H13- 1 169.1023 1.2
  171.0814 C12H11O- 1 171.0815 -0.87
  175.0763 C11H11O2- 1 175.0765 -0.72
  183.0815 C13H11O- 1 183.0815 0.06
  185.0971 C13H13O- 1 185.0972 -0.73
  187.0768 C12H11O2- 1 187.0765 1.89
  197.0972 C14H13O- 1 197.0972 0.27
  197.1337 C15H17- 1 197.1336 0.84
  199.113 C14H15O- 1 199.1128 0.68
  201.1286 C14H17O- 1 201.1285 0.32
  209.0978 C15H13O- 1 209.0972 2.74
  211.1128 C15H15O- 1 211.1128 -0.36
  213.0919 C14H13O2- 1 213.0921 -0.94
  213.1286 C15H17O- 1 213.1285 0.38
  215.1078 C14H15O2- 1 215.1078 0.09
  221.1336 C17H17- 1 221.1336 -0.07
  223.1129 C16H15O- 1 223.1128 0.06
  225.092 C15H13O2- 1 225.0921 -0.43
  227.1078 C15H15O2- 1 227.1078 0.13
  235.1131 C17H15O- 1 235.1128 1.19
  237.1287 C17H17O- 1 237.1285 0.87
  239.1442 C17H19O- 1 239.1441 0.25
  241.1233 C16H17O2- 1 241.1234 -0.53
  243.1397 C16H19O2- 1 243.1391 2.57
  251.1077 C17H15O2- 1 251.1078 -0.3
  253.1235 C17H17O2- 1 253.1234 0.2
  257.1547 C17H21O2- 1 257.1547 0.17
  269.1182 C17H17O3- 1 269.1183 -0.28
  271.0979 C16H15O4- 1 271.0976 1.23
  283.1339 C18H19O3- 1 283.134 -0.15
  301.1445 C18H21O4- 1 301.1445 -0.06
  327.123 C19H19O5- 1 327.1238 -2.53
  345.1342 C19H21O6- 1 345.1344 -0.36
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  57.0346 6783.6 2
  60.9931 7546.7 2
  71.0503 105987.7 36
  73.0295 10320.9 3
  83.0503 143178.2 49
  107.0502 3332.9 1
  143.0866 465888.9 160
  145.0659 5576.3 1
  147.0816 13555.6 4
  155.0865 4998.8 1
  157.066 26626.8 9
  159.0813 4025.2 1
  161.0972 23234.9 7
  169.0662 4111.3 1
  169.1025 3852.1 1
  171.0814 11682.1 4
  175.0763 17683 6
  183.0815 5459.7 1
  185.0971 4060.1 1
  187.0768 2925 1
  197.0972 10336 3
  197.1337 3946 1
  199.113 7181.5 2
  201.1286 4022.2 1
  209.0978 3945 1
  211.1128 7498.7 2
  213.0919 4907.7 1
  213.1286 36886.5 12
  215.1078 5511.2 1
  221.1336 215373.8 74
  223.1129 12352.1 4
  225.092 33926.3 11
  227.1078 50981.1 17
  235.1131 29246.8 10
  237.1287 48210.3 16
  239.1442 738466.8 254
  241.1233 8966.5 3
  243.1397 11111.3 3
  251.1077 29435 10
  253.1235 207440.8 71
  257.1547 104714 36
  269.1182 14937.3 5
  271.0979 30354.4 10
  283.1339 139666.3 48
  301.1445 108631.5 37
  327.123 18112.1 6
  345.1342 2904033.8 999
//