ACCESSION: MSBNK-Eawag-EQ327402
RECORD_TITLE: Mianserin; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3274
CH$NAME: Mianserin
CH$NAME: 2-Methyl-1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H20N2
CH$EXACT_MASS: 264.16265
CH$SMILES: CN1CCN2C(C1)C3=CC=CC=C3CC4=CC=CC=C42
CH$IUPAC: InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3
CH$LINK: CAS
24219-97-4
CH$LINK: CHEBI
51137
CH$LINK: PUBCHEM
CID:4184
CH$LINK: INCHIKEY
UEQUQVLFIPOEMF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4040
CH$LINK: COMPTOX
DTXSID6023317
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 265.1696
MS$FOCUSED_ION: PRECURSOR_M/Z 265.1699
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-014i-0090000000-49da9cd1f48c7c59b19c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.79
70.065 C4H8N+ 1 70.0651 -1.22
85.0759 C4H9N2+ 1 85.076 -1.58
91.0538 C7H7+ 1 91.0542 -4.47
106.065 C7H8N+ 1 106.0651 -0.81
118.065 C8H8N+ 1 118.0651 -1.06
120.0806 C8H10N+ 1 120.0808 -1.21
132.0809 C9H10N+ 1 132.0808 0.64
146.0963 C10H12N+ 1 146.0964 -0.59
148.112 C10H14N+ 1 148.1121 -0.44
158.0963 C11H12N+ 1 158.0964 -0.86
161.1072 C10H13N2+ 1 161.1073 -0.77
172.1121 C12H14N+ 1 172.1121 0.08
174.115 C11H14N2+ 1 174.1151 -0.92
179.0854 C14H11+ 1 179.0855 -0.65
208.1121 C15H14N+ 1 208.1121 -0.12
222.1276 C16H16N+ 1 222.1277 -0.48
234.1277 C17H16N+ 1 234.1277 -0.15
250.1462 C17H18N2+ 1 250.1464 -0.92
263.1543 C18H19N2+ 1 263.1543 0.02
265.1697 C18H21N2+ 1 265.1699 -0.85
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
58.0651 118765376 82
70.065 29445708 20
85.0759 5241966 3
91.0538 2306850.5 1
106.065 1652619.8 1
118.065 14880595 10
120.0806 3368241.5 2
132.0809 1963607.8 1
146.0963 10050874 6
148.112 7858633.5 5
158.0963 3693295.5 2
161.1072 8640717 5
172.1121 3503062.5 2
174.115 4689969 3
179.0854 1768055.5 1
208.1121 184886832 127
222.1276 21014592 14
234.1277 17641438 12
250.1462 14400315 9
263.1543 74046512 51
265.1697 1443790208 999
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