MassBank Record: MSBNK-IPB_Halle-PB006043
ACCESSION: MSBNK-IPB_Halle-PB006043
RECORD_TITLE: (+/-) Salsolinol; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-0900000000-fd496b1ca2ec080ac77b
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
102.042 10.010 0
113.038 10.010 0
114.045 20.020 1
115.052 10000.000 999
116.058 1351.351 134
117.068 1581.582 157
118.069 180.180 17
119.053 30.030 2
119.071 10.010 0
120.054 40.040 3
122.059 30.030 2
123.042 610.611 60
124.047 80.080 7
125.038 10.010 0
126.045 310.310 30
127.053 980.981 97
128.058 140.140 13
130.040 260.260 25
131.049 70.070 6
132.043 110.110 10
133.060 270.270 26
134.040 340.340 33
135.043 40.040 3
135.077 110.110 10
136.047 150.150 14
137.056 60.060 5
143.059 20.020 1
144.056 120.120 11
145.063 1651.652 164
145.140 10.010 0
146.065 190.190 18
147.044 40.040 3
148.050 160.160 15
150.054 140.140 13
151.064 360.360 35
152.074 30.030 2
161.057 10.010 0
163.075 70.070 6
//