MassBank Record: MSBNK-IPB_Halle-PB006041
ACCESSION: MSBNK-IPB_Halle-PB006041
RECORD_TITLE: (+/-) Salsolinol; LC-ESI-QTOF; MS2; CE:15 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-01ot-0900000000-a28325af4d693ae8c614
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
115.052 1701.702 169
116.057 170.170 16
117.068 1571.572 156
118.072 150.150 14
119.049 20.020 1
123.043 60.060 5
126.044 10.010 0
127.052 240.240 23
128.056 20.020 1
130.040 10.010 0
133.062 130.130 12
134.045 10.010 0
134.064 10.010 0
134.092 20.020 1
135.045 180.180 17
135.077 250.250 24
136.079 10.010 0
137.058 880.881 87
138.062 50.050 4
144.056 10.010 0
144.973 10.010 0
145.063 10000.000 999
146.066 880.881 87
147.068 20.020 1
148.049 90.090 8
151.073 860.861 85
152.076 70.070 6
161.058 40.040 3
162.089 30.030 2
163.073 7267.267 725
164.077 640.641 63
165.080 10.010 0
180.100 2112.112 210
181.103 180.180 17
//
system version 2.2.6-SNAPSHOT