MassBank Record: MSBNK-IPB_Halle-PB006021
ACCESSION: MSBNK-IPB_Halle-PB006021
RECORD_TITLE: (+/-) Salsolinol; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2641
COMMENT: CONFIDENCE confident structure
CH$NAME: (+/-) Salsolinol
CH$NAME: 1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C10H13NO2
CH$EXACT_MASS: 179.09463
CH$SMILES: CC1C2=CC(=C(C=C2CCN1)O)O
CH$IUPAC: InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3
CH$LINK: INCHIKEY
IBRKLUSXDYATLG-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:54456
CH$LINK: COMPTOX
DTXSID70862117
AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-01q9-0900000000-2c29348adb1dba658757
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
115.053 290.581 28
116.057 30.060 2
117.069 320.641 31
118.071 30.060 2
123.042 10.020 0
127.053 40.080 3
133.061 20.040 1
134.093 10.020 0
135.044 50.100 4
135.078 50.100 4
137.058 571.142 56
138.062 40.080 3
145.063 3977.956 396
146.067 340.681 33
147.069 10.020 0
148.051 10.020 0
151.073 330.661 32
152.077 20.040 1
161.057 10.020 0
163.074 8667.335 865
164.077 701.403 69
165.078 20.040 1
179.970 10.020 0
180.100 10000.000 999
180.444 10.020 0
181.103 831.663 82
182.106 20.040 1
//