Mercurial > repos > computational-metabolomics > sirius_csifingerid

Name: D-GLUCOSE-6-PHOSPHATE
Synon: $:00in-source
DB#: CCMSLIB00000578155
InChIKey: NBSCHQHZLSJFNQ-UHFFFAOYSA-N
Precursor_type: [M-H]-
Spectrum_type: MS2
PrecursorMZ: 259.022
Instrument: Q-Exactive Plus
Ion_mode: N
Formula: C6H13O9P
MW: 260
ExactMass: 260.029718626
Comments: "cas number=54010-71-8" "pubmed id=5958" "SMILES=C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O" "computed SMILES=O=P(O)(O)OCC1OC(O)C(O)C(O)C1O" "computed InChI=InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)" "ion source=LC-ESI" "compound source=Commercial standard" "instrument=Q-Exactive Plus" "exact mass=260.03" "charge state=0" "source file=IROA_PLATE_neg_1_H.mzXML" "ms level=MS2" "origin=GNPS-EMBL-MCF" "author=pphapale, Alexandrov Theodore, Prasad" "ionization mode=negative" "precursor m/z=259.022" "precursor type=[M-H]-" "computed mass accuracy=1.7088355429058593" "computed mass error=-4.426259999945614E-4" "SPLASH=splash10-0002-9000000000-952cb45e58693e9f65b4" "submitter=GNPS Collaboration (University of California, San Diego)"
Num Peaks: 40
53.041370 0.041054
59.012539 0.064363
71.012398 0.228006
73.028061 0.075870
73.063553 0.074974
76.275803 0.045210
78.957573 25.209277
80.963760 0.251310
82.959442 0.110012
83.059830 0.080083
96.968170 100.000000
97.972389 0.086076
101.023033 0.843600
102.224525 0.053152
111.524658 0.047110
122.061569 0.051876
131.034348 0.069417
138.978973 6.805775
143.045074 0.077522
150.924576 0.048922
150.978821 0.448366
168.989807 1.792421
175.017166 0.273820
177.014206 0.075262
177.033279 0.093911
179.028229 0.060016
189.016006 0.069395
199.000717 2.367082
204.990021 0.056081
214.751755 0.053999
214.913773 0.079768
223.000900 0.202970
250.817719 0.051827
258.921234 0.240552
258.956421 0.115132
258.981964 0.095161
259.022217 1.307559
264.273438 0.053000
276.932190 0.888159
277.930237 0.064464
author	computational-metabolomics
date	Wed, 16 Feb 2022 16:11:55 +0000
parents	9e6bf7278257
children