ACCESSION: MSBNK-RIKEN-PR020160
RECORD_TITLE: Gibberellin A24; LC-ESI-QQ; MS2; CE:30.0 eV; [M-H]-
DATE: 2016.01.19 (Created 2007.08.31, modified 2011.05.06)
AUTHORS: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Gibberellin A24
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₂₆O₅
CH$EXACT_MASS: 346.17802
CH$SMILES: OC(=O)[C@](C)(C4)[C@@]([H])([C@H](C(O)=O)1)[C@@](C=O)(CC4)[C@]([H])(C3)[C@](C2)(C[C@@H](C3)C(=C)2)1
CH$IUPAC: InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1
CH$LINK: CAS 19427-32-8
CH$LINK: KEGG C11861
CH$LINK: NIKKAJI J4.752J
CH$LINK: PUBCHEM SID:14023 CID:443454
CH$LINK: INCHIKEY QQRSSHFHXYSOMF-CXXOJBQZSA-N
CH$LINK: COMPTOX DTXSID90941155

AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 eV
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 565 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 0.2 sec/scan (m/z=50-500)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 140 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.1 kV
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 2.1 by 50 mm (Waters, Milford, MA, USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0.1/99.9 at 0 min, 9.0/91.0 at 2 min, 12.5/87.5 at 7 min, 30/70 at 10 min, 50/50 at 12 min, 50/50 at 13 min, 99.9/0.1 at 15 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.25 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.09 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 53 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.05% HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B HCOOH(0.05% CH3CN)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 346
MS$FOCUSED_ION: PRECURSOR_M/Z 345
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.0

PK$SPLASH: splash10-052f-0296000000-11a00734cd4cb890a128
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  50.593 2030 13
  60.198 1618 10
  80.914 2260 14
  98.732 1938 12
  100.211 2386 15
  109.115 3103 19
  119.698 12180 76
  120.304 6314 39
  120.867 10980 68
  121.479 1909 12
  135.256 7814 49
  136.580 2675 17
  139.940 1609 10
  142.713 3193 20
  145.566 1845 11
  147.042 4107 26
  156.667 2271 14
  158.918 2567 16
  161.225 2751 17
  171.299 2397 15
  177.638 1918 12
  184.514 3260 20
  186.634 25250 157
  195.681 1598 10
  196.451 1880 12
  199.265 2049 13
  210.396 2757 17
  212.545 5879 37
  213.243 68950 428
  226.996 4641 29
  236.415 1541 10
  237.432 5932 37
  242.367 5147 32
  244.485 2569 16
  252.876 15790 98
  253.538 4643 29
  255.070 40290 250
  256.422 3637 23
  257.087 117400 729
  257.619 3142 20
  264.668 8630 54
  268.529 6423 40
  270.544 1653 10
  272.824 3227 20
  282.868 4121 26
  283.511 4123 26
  290.974 1568 10
  293.632 2066 13
  295.134 1938 12
  300.985 43170 268
  301.823 7257 45
  327.009 7412 46
  329.979 1651 10
  331.854 1551 10
  334.180 1604 10
  341.434 1945 12
  344.906 160800 999
  345.872 2604 16
  349.364 1707 11
  350.465 2406 15
  351.398 1725 11
  373.262 1789 11
  389.261 1952 12
  390.645 2377 15
  398.690 2088 13
//