MassBank Record: MSBNK-Keio_Univ-KO001647
ACCESSION: MSBNK-Keio_Univ-KO001647
RECORD_TITLE: (R)-(-)-Phenylephrine; LC-ESI-QQ; MS2; CE:20 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 P059
CH$NAME: Phenylephrine
CH$NAME: (R)-(-)-Phenylephrine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H13NO2
CH$EXACT_MASS: 167.09463
CH$SMILES: CNC[C@H](O)c(c1)cc(O)cc1
CH$IUPAC: InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1
CH$LINK: CAS
59-42-7
CH$LINK: KEGG
C07441
CH$LINK: NIKKAJI
J8.601K
CH$LINK: PUBCHEM
SID:9645
CH$LINK: INCHIKEY
SONNWYBIRXJNDC-VIFPVBQESA-N
CH$LINK: COMPTOX
DTXSID9023465
AC$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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 166
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00di-0900000000-15132688bbc7ac0be42f
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
57.300 24752.5 1
72.100 34653.5 2
77.200 44554.5 2
80.200 34653.5 2
81.000 143564.5 7
82.800 44554.5 2
85.800 118812.0 6
87.900 108911.0 6
93.000 2292081.5 117
95.000 1405942.0 72
96.300 212871.5 11
96.700 54455.5 3
98.100 24752.5 1
104.900 792080.0 40
106.900 94059.5 5
109.000 69307.0 4
112.100 29703.0 2
119.500 138614.0 7
121.000 9168326.0 467
122.200 19594079.0 999
123.100 11618823.5 592
124.000 74257.5 4
128.100 24752.5 1
130.300 49505.0 3
131.900 49505.0 3
133.200 202970.5 10
134.700 44554.5 2
135.100 64356.5 3
135.900 74257.5 4
138.300 316832.0 16
138.800 9901.0 1
145.900 9901.0 1
148.000 435644.0 22
150.200 84158.5 4
151.100 217822.0 11
164.100 123762.5 6
166.300 18366355.0 936
//