MassBank Record: MSBNK-Keio_Univ-KO001951
ACCESSION: MSBNK-Keio_Univ-KO001951
RECORD_TITLE: Trehalose 6-phosphate; LC-ESI-QQ; MS2; CE:40 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T065
CH$NAME: Trehalose 6-phosphate
CH$NAME: alpha,alpha'-Trehalose 6-phosphate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H23O14P
CH$EXACT_MASS: 422.08254
CH$SMILES: OCC(O1)C(O)C(O)C(O)C1OC(O2)C(O)C(O)C(O)C(COP(O)(O)=O)2
CH$IUPAC: InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
CH$LINK: CAS
4484-88-2
CH$LINK: CHEBI
18283
CH$LINK: KEGG
C00689
CH$LINK: PUBCHEM
SID:3958
CH$LINK: INCHIKEY
LABSPYBHMPDTEL-LIZSDCNHSA-N
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 421
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004m-9130000000-29a3d6b109480b5fa838
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
58.900 89109.0 10
71.000 14851.5 2
78.200 24752.5 3
79.000 9168326.0 999
89.100 123762.5 13
97.000 5039609.0 549
100.800 59406.0 6
118.700 103960.5 11
122.800 9901.0 1
131.100 34653.5 4
139.100 1762378.0 192
151.100 242574.5 26
160.700 29703.0 3
163.300 84158.5 9
168.900 59406.0 6
169.600 59406.0 6
178.900 14851.5 2
180.900 257426.0 28
199.300 89109.0 10
204.800 69307.0 8
220.800 14851.5 2
223.000 361386.5 39
240.400 19802.0 2
241.200 5737629.5 625
259.000 108911.0 12
421.500 1019803.0 111
//