MassBank Record: MSBNK-Keio_Univ-KO003934
ACCESSION: MSBNK-Keio_Univ-KO003934
RECORD_TITLE: Phenoxybenzamine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.10.22)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P206
CH$NAME: Phenoxybenzamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H22ClNO
CH$EXACT_MASS: 303.139
CH$SMILES: CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2
CH$IUPAC: InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3
CH$LINK: KEGG
C07436
CH$LINK: PUBCHEM
SID:9640
CH$LINK: INCHIKEY
QZVCTJOXCFMACW-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0023458
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 304
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03xr-4900000000-ceec5505b13c9ce8a0be
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
55.300 49505.0 13
56.900 29703.0 8
64.700 9901.0 3
69.000 2282180.5 605
71.100 227723.0 60
83.200 79208.0 21
86.200 34653.5 9
99.900 24752.5 7
100.700 19802.0 5
103.100 9901.0 3
105.800 34653.5 9
111.200 3767330.5 999
111.900 49505.0 13
113.400 173267.5 46
120.900 495050.0 131
123.800 14851.5 4
127.200 123762.5 33
128.000 29703.0 8
130.100 54455.5 14
132.000 49505.0 13
138.400 19802.0 5
142.700 79208.0 21
147.400 34653.5 9
152.800 34653.5 9
155.900 49505.0 13
160.400 44554.5 12
197.100 44554.5 12
198.200 118812.0 32
228.400 118812.0 32
287.500 9901.0 3
304.300 153465.5 41
//